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

• ChemBase编号: 543740
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C1(C(=O)N(CCC(C)C)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CC(CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C23H38N4O/c1-19(2)8-13-25(3)23(28)21-7-5-12-27(18-21)22-9-14-26(15-10-22)17-20-6-4-11-24-16-20/h4,6,11,16,19,21-22H,5,7-10,12-15,17-18H2,1-3H3
• InChIKey: IPGAFOLOWFWJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(3-methylbutyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(3-methylbutyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-N-(3-methylbutyl)-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): -2.393846
• LogD (pH = 7.4): -0.5329125
• Log P: 2.204122
• 摩尔折射率: 116.1606 cm^3
• 极化性: 45.391872 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.37
• LOG S: -2.74
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7