N-[2-(3-fluorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 382751
• 分子式: C33H42FN5O2
• 平均质量: 559.7172832
• 单一同位素质量: 559.33225383
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cnccc2)CCC(=O)NCCc2cc(F)ccc2)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)[C@@H]1CCN(C[C@@H]1CCC(=O)NCCc1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C33H42FN5O2/c1-41-32-10-3-2-9-31(32)39-20-18-38(19-21-39)30-14-17-37(24-27-7-5-15-35-23-27)25-28(30)11-12-33(40)36-16-13-26-6-4-8-29(34)22-26/h2-10,15,22-23,28,30H,11-14,16-21,24-25H2,1H3,(H,36,40)/t28-,30+/m0/s1
• InChIKey: XOFOYNHAYYJQKB-MFMCTBQISA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-3-[(3S,4R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(pyridin-3-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-3-[(3S*,4R*)-4-[4-(2-methoxyphenyl)-1-piperazinyl]-1-(3-pyridinylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.174459
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16021131
• LogD (pH = 7.4): 2.4179919
• Log P: 3.9251337
• 摩尔折射率: 162.4934 cm^3
• 极化性: 62.351494 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.35
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 10