4-(1H-imidazol-1-ylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 476254
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: C(=O)(N1CCC(Cn2cncc2)CC1)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C20H25N5O2/c26-19-5-2-9-25(19)18-4-1-3-17(13-18)22-20(27)24-10-6-16(7-11-24)14-23-12-8-21-15-23/h1,3-4,8,12-13,15-16H,2,5-7,9-11,14H2,(H,22,27)
• InChIKey: QHRBTLSRPARIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 4-(1H-imidazol-1-ylmethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.131329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49660322
• LogD (pH = 7.4): 0.96080744
• Log P: 1.0292314
• 摩尔折射率: 104.4558 cm^3
• 极化性: 38.996147 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.53
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4