N-cyclobutyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 541840
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(NC1CCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NC1CCC1
• InChI: InChI=1S/C22H34N4O/c1-17-4-2-7-20(23-17)16-25-12-10-21(11-13-25)26-14-8-18(9-15-26)22(27)24-19-5-3-6-19/h2,4,7,18-19,21H,3,5-6,8-16H2,1H3,(H,24,27)
• InChIKey: GGWVFDKTQGGKPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclobutyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclobutyl-1'-[(6-methyl-2-pyridinyl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.889743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.679035
• LogD (pH = 7.4): -1.066503
• Log P: 1.3365957
• 摩尔折射率: 108.8772 cm^3
• 极化性: 42.737713 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: 0.65
• LOG S: -2.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5