2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 554535
• 分子式: C29H40N4O2
• 平均质量: 476.6535
• 单一同位素质量: 476.31512654
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2ccc(N3CCCC3)cc2)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C29H40N4O2/c1-30(2)22-28(34)31(3)27(21-23-9-5-4-6-10-23)24-15-19-33(20-16-24)29(35)25-11-13-26(14-12-25)32-17-7-8-18-32/h4-6,9-14,24,27H,7-8,15-22H2,1-3H3
• InChIKey: XNXGYSSKHKGUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(2-phenyl-1-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}ethyl)acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-(2-phenyl-1-{1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinyl}ethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4678121
• LogD (pH = 7.4): 3.110256
• Log P: 3.4637806
• 摩尔折射率: 143.9065 cm^3
• 极化性: 54.642677 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 3.85
• LOG S: -4.04
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 7