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

• ChemBase编号: 430582
• 分子式: C32H39F2N5O
• 平均质量: 547.6817664
• 单一同位素质量: 547.31226733
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)NCCc2cc(F)ccc2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C32H39F2N5O/c33-28-5-3-4-25(22-28)12-16-36-32(40)9-8-27-24-37(23-26-10-14-35-15-11-26)17-13-30(27)38-18-20-39(21-19-38)31-7-2-1-6-29(31)34/h1-7,10-11,14-15,22,27,30H,8-9,12-13,16-21,23-24H2,(H,36,40)/t27-,30+/m0/s1
• InChIKey: DRKHOBYJQCINQJ-BHBYDHKZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.160429
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23962972
• LogD (pH = 7.4): 2.7716968
• Log P: 4.225507
• 摩尔折射率: 156.2466 cm^3
• 极化性: 59.48589 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.48
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 10