N-{[1-(propan-2-yl)cyclopropyl]methyl}-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 621526
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: C1(CC1)(CNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCC1(CC1)C(C)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)24(9-10-24)18-26-23(29)21-6-4-12-28(17-21)22-7-13-27(14-8-22)16-20-5-3-11-25-15-20/h3,5,11,15,19,21-22H,4,6-10,12-14,16-18H2,1-2H3,(H,26,29)
• InChIKey: JTVORVRRMAEZQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.081715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3228219
• LogD (pH = 7.4): -0.45732245
• Log P: 2.2596936
• 摩尔折射率: 118.3314 cm^3
• 极化性: 46.502415 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.89
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7