N-benzyl-3-(1-methylpiperidin-2-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide

• ChemBase编号: 383446
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N(C(=O)CCC1N(C)CCCC1)(Cc1ncccc1C)Cc1ccccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1ncccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-19-9-8-15-24-22(19)18-26(17-20-10-4-3-5-11-20)23(27)14-13-21-12-6-7-16-25(21)2/h3-5,8-11,15,21H,6-7,12-14,16-18H2,1-2H3
• InChIKey: QJTQEYRAUUFMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-(1-methylpiperidin-2-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• IUPAC传统名: N-benzyl-3-(1-methylpiperidin-2-yl)-N-[(3-methylpyridin-2-yl)methyl]propanamide
• 别名: N-benzyl-3-(1-methyl-2-piperidinyl)-N-[(3-methyl-2-pyridinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.15794834
• LogD (pH = 7.4): 1.5786629
• Log P: 3.5705366
• 摩尔折射率: 110.5422 cm^3
• 极化性: 43.073765 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.2
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7