4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 635305
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(C(=O)N2CCC(c3n(cnn3)C)CC2)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H24N6O2/c1-23-13-21-22-18(23)14-5-8-24(9-6-14)19(27)15-10-17(26)25(11-15)12-16-4-2-3-7-20-16/h2-4,7,13-15H,5-6,8-12H2,1H3
• InChIKey: OAJQTYZERQEUSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}-1-(2-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2289265
• LogD (pH = 7.4): -1.2113074
• Log P: -1.2110779
• 摩尔折射率: 101.0942 cm^3
• 极化性: 37.97306 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.18
• LOG S: -0.89
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4