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

• ChemBase编号: 860179
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C1(C(=O)N(CCCC)C)CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: CCCCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H36N4O/c1-3-4-12-24(2)22(27)20-8-6-13-26(18-20)21-9-14-25(15-10-21)17-19-7-5-11-23-16-19/h5,7,11,16,20-21H,3-4,6,8-10,12-15,17-18H2,1-2H3
• InChIKey: KJZJDCDIOSCOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-butyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-butyl-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): -2.680865
• LogD (pH = 7.4): -0.8199316
• Log P: 1.9171029
• 摩尔折射率: 111.612 cm^3
• 极化性: 43.54746 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: 2.02
• LOG S: -2.34
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7