N-[3-(dimethylamino)propyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 562043
• 分子式: C22H37N5O
• 平均质量: 387.56208
• 单一同位素质量: 387.29981083
• SMILES: N1(CC(C(=O)NCCCN(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CN(CCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H37N5O/c1-25(2)12-5-11-24-22(28)20-7-4-13-27(18-20)21-8-14-26(15-9-21)17-19-6-3-10-23-16-19/h3,6,10,16,20-21H,4-5,7-9,11-15,17-18H2,1-2H3,(H,24,28)
• InChIKey: YVNAMWDHUCCWAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.130377
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -7.4582357
• LogD (pH = 7.4): -4.1615376
• Log P: 0.4481321
• 摩尔折射率: 115.7262 cm^3
• 极化性: 45.07223 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.15
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8