3-[4-(dimethylamino)phenyl]-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}propanamide

• ChemBase编号: 528955
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(CC(CN(C(=O)CCc2ccc(N(C)C)cc2)C)CCC1)C(C)C
• Canonical SMILES: O=C(N(CC1CCCN(C1)C(C)C)C)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H35N3O/c1-17(2)24-14-6-7-19(16-24)15-23(5)21(25)13-10-18-8-11-20(12-9-18)22(3)4/h8-9,11-12,17,19H,6-7,10,13-16H2,1-5H3
• InChIKey: HPLOLHHGNUZSNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}propanamide
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-N-[(1-isopropylpiperidin-3-yl)methyl]-N-methylpropanamide
• 别名: 3-[4-(dimethylamino)phenyl]-N-[(1-isopropyl-3-piperidinyl)methyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.36679465
• LogD (pH = 7.4): 1.0584142
• Log P: 3.1063628
• 摩尔折射率: 107.3485 cm^3
• 极化性: 41.11634 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.53
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7