N-cyclopropyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 613518
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(ccc3)C)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccc(n1)C)NC1CC1
• InChI: InChI=1S/C21H32N4O/c1-16-4-2-6-19(22-16)15-24-12-9-20(10-13-24)25-11-3-5-17(14-25)21(26)23-18-7-8-18/h2,4,6,17-18,20H,3,5,7-15H2,1H3,(H,23,26)
• InChIKey: ISRMTXNKVSPVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.823704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.99809
• LogD (pH = 7.4): -1.5244856
• Log P: 1.0479344
• 摩尔折射率: 104.1222 cm^3
• 极化性: 40.894184 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: 0.95
• LOG S: -1.31
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5