N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 639066
• 分子式: C24H31FN4O
• 平均质量: 410.5275432
• 单一同位素质量: 410.24818985
• SMILES: N1(CC(C(=O)NCc2c(F)cccc2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1ccccc1F
• InChI: InChI=1S/C24H31FN4O/c25-23-8-2-1-6-20(23)16-27-24(30)21-7-4-12-29(18-21)22-9-13-28(14-10-22)17-19-5-3-11-26-15-19/h1-3,5-6,8,11,15,21-22H,4,7,9-10,12-14,16-18H2,(H,27,30)
• InChIKey: JJDZHJZJXVWGSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-fluorobenzyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.017675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3435812
• LogD (pH = 7.4): -0.45106366
• Log P: 2.236703
• 摩尔折射率: 117.6707 cm^3
• 极化性: 45.41095 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.58
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6