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

• ChemBase编号: 480056
• 分子式: C25H38N4O
• 平均质量: 410.59542
• 单一同位素质量: 410.30456186
• SMILES: C(=O)(N(C(C1CC1)C1CC1)C)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C25H38N4O/c1-27(24(20-4-5-20)21-6-7-21)25(30)22-3-2-14-29(18-22)23-10-15-28(16-11-23)17-19-8-12-26-13-9-19/h8-9,12-13,20-24H,2-7,10-11,14-18H2,1H3
• InChIKey: OCLXAYVGJPOPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dicyclopropylmethyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(dicyclopropylmethyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(dicyclopropylmethyl)-N-methyl-1'-(pyridin-4-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): -2.4767609
• LogD (pH = 7.4): -0.48901922
• Log P: 2.2141256
• 摩尔折射率: 121.2926 cm^3
• 极化性: 47.613007 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: 2.04
• LOG S: -2.63
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7