3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-N-(pyridin-3-yl)propanamide

• ChemBase编号: 856651
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: N1(CC2CCN(CC2)C)CCN(CCC(=O)Nc2cnccc2)CC1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)CCC(=O)Nc1cccnc1
• InChI: InChI=1S/C19H31N5O/c1-22-8-4-17(5-9-22)16-24-13-11-23(12-14-24)10-6-19(25)21-18-3-2-7-20-15-18/h2-3,7,15,17H,4-6,8-14,16H2,1H3,(H,21,25)
• InChIKey: NULXGTLOZVRPTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-N-(pyridin-3-yl)propanamide
• IUPAC传统名: 3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-N-(pyridin-3-yl)propanamide
• 别名: 3-{4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}-N-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 12.673217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.8934684
• LogD (pH = 7.4): -2.8215284
• Log P: 0.45632145
• 摩尔折射率: 103.2117 cm^3
• 极化性: 39.533863 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.24
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 6