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

• ChemBase编号: 638979
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1ccc(N(C)C)cc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H38N4O2/c1-4-27-15-5-6-22(27)18-25-23(29)12-7-19-13-16-28(17-14-19)24(30)20-8-10-21(11-9-20)26(2)3/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,25,29)
• InChIKey: IDPGZEHKSXHLNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[4-(dimethylamino)benzoyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
• 别名: 3-{1-[4-(dimethylamino)benzoyl]-4-piperidinyl}-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.792501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7743024
• LogD (pH = 7.4): 0.8895637
• Log P: 2.3433135
• 摩尔折射率: 123.6142 cm^3
• 极化性: 46.882153 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.44
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6