3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 395680
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C24H38N4O2/c1-25(2)21-10-8-20(9-11-21)24(30)28-15-5-6-19(18-28)7-12-23(29)27(4)22-13-16-26(3)17-14-22/h8-11,19,22H,5-7,12-18H2,1-4H3
• InChIKey: JMBJLHUQKWBFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{1-[4-(dimethylamino)benzoyl]piperidin-3-yl}-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
• 别名: 3-{1-[4-(dimethylamino)benzoyl]-3-piperidinyl}-N-methyl-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.094188
• LogD (pH = 7.4): 0.65030926
• Log P: 1.8307322
• 摩尔折射率: 123.9061 cm^3
• 极化性: 46.882153 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.71
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5