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

• ChemBase编号: 721285
• 分子式: C24H33N5O
• 平均质量: 407.55172
• 单一同位素质量: 407.2685107
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1cnccc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)N(Cc1cccnc1)C
• InChI: InChI=1S/C24H33N5O/c1-27(17-20-5-2-10-25-15-20)24(30)22-7-4-12-29(19-22)23-8-13-28(14-9-23)18-21-6-3-11-26-16-21/h2-3,5-6,10-11,15-16,22-23H,4,7-9,12-14,17-19H2,1H3
• InChIKey: MASFZVNZPPYGNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5622406
• LogD (pH = 7.4): -1.6237226
• Log P: 1.1000046
• 摩尔折射率: 120.1941 cm^3
• 极化性: 46.712673 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -1.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6