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

• ChemBase编号: 503381
• 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)Cc2ncccc2)CCC(=O)NCC2CCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NCC1CCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C31H44FN5O/c32-28-11-4-5-12-30(28)37-20-18-36(19-21-37)29-15-17-35(24-27-10-6-7-16-33-27)23-26(29)13-14-31(38)34-22-25-8-2-1-3-9-25/h4-7,10-12,16,25-26,29H,1-3,8-9,13-15,17-24H2,(H,34,38)/t26-,29+/m0/s1
• InChIKey: YRKGRYKXLWRLPO-LITSAYRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.799524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94685346
• LogD (pH = 7.4): 3.199537
• Log P: 4.2654257
• 摩尔折射率: 151.8854 cm^3
• 极化性: 58.720894 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.31
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 9