N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-ethylpiperidine-4-carboxamide

• ChemBase编号: 392227
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)CC(NC(=O)C2CCN(CC2)CC)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: CCN1CCC(CC1)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-2-23-9-7-16(8-10-23)20(26)22-18-13-19(25)24(14-18)11-6-15-4-3-5-17(21)12-15/h3-5,12,16,18H,2,6-11,13-14H2,1H3,(H,22,26)
• InChIKey: OZYCYXYIOJSWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-ethylpiperidine-4-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-1-ethylpiperidine-4-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-1-ethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.009482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3862574
• LogD (pH = 7.4): 0.110715546
• Log P: 1.8976482
• 摩尔折射率: 104.1107 cm^3
• 极化性: 40.465446 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.98
• LOG S: -2.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5