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

• ChemBase编号: 820406
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(C1CN(C2CCN(CC2)Cc2ccncc2)CCC1)NC1CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NC1CCC1
• InChI: InChI=1S/C21H32N4O/c26-21(23-19-4-1-5-19)18-3-2-12-25(16-18)20-8-13-24(14-9-20)15-17-6-10-22-11-7-17/h6-7,10-11,18-20H,1-5,8-9,12-16H2,(H,23,26)
• InChIKey: MXSTWPOXPUUNJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.904993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.395243
• LogD (pH = 7.4): -1.3945591
• Log P: 1.279661
• 摩尔折射率: 104.6539 cm^3
• 极化性: 40.9704 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5