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

• ChemBase编号: 574610
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C(C)C)C
• Canonical SMILES: CC(N(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C21H34N4O/c1-17(2)23(3)21(26)19-7-5-11-25(16-19)20-8-12-24(13-9-20)15-18-6-4-10-22-14-18/h4,6,10,14,17,19-20H,5,7-9,11-13,15-16H2,1-3H3
• InChIKey: MKKPIOBBUTYWPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2346842
• LogD (pH = 7.4): -1.3080266
• Log P: 1.3665869
• 摩尔折射率: 106.9058 cm^3
• 极化性: 41.70326 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -1.63
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5