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

• ChemBase编号: 452469
• 分子式: C31H44FN5O
• 平均质量: 521.7123632
• 单一同位素质量: 521.35298927
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)NC2CCCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NC1CCCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C31H44FN5O/c32-28-9-5-6-10-30(28)37-21-19-36(20-22-37)29-15-18-35(23-25-13-16-33-17-14-25)24-26(29)11-12-31(38)34-27-7-3-1-2-4-8-27/h5-6,9-10,13-14,16-17,26-27,29H,1-4,7-8,11-12,15,18-24H2,(H,34,38)/t26-,29+/m0/s1
• InChIKey: CSUXUBKMZGYDJE-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.742542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3276324
• LogD (pH = 7.4): 2.8597
• Log P: 4.31351
• 摩尔折射率: 152.2778 cm^3
• 极化性: 58.71979 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.9
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8