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

• ChemBase编号: 469758
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C)C
• InChI: InChI=1S/C22H36N4O/c1-18(2)15-24(3)22(27)20-7-5-11-26(17-20)21-8-12-25(13-9-21)16-19-6-4-10-23-14-19/h4,6,10,14,18,20-21H,5,7-9,11-13,15-17H2,1-3H3
• InChIKey: XYYFKLWBSFWWKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-isobutyl-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): -2.760461
• LogD (pH = 7.4): -0.8995274
• Log P: 1.8375071
• 摩尔折射率: 111.4826 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.19
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6