1-(1-methylpiperidin-4-yl)-N-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 735376
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(CC(C(=O)NCc2nc(ccc2)C)CCC1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C19H30N4O/c1-15-5-3-7-17(21-15)13-20-19(24)16-6-4-10-23(14-16)18-8-11-22(2)12-9-18/h3,5,7,16,18H,4,6,8-14H2,1-2H3,(H,20,24)
• InChIKey: IEOTZLRKJXQVED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.535082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.605435
• LogD (pH = 7.4): -2.347641
• Log P: 0.5823699
• 摩尔折射率: 96.911 cm^3
• 极化性: 37.939117 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.1
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4