4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine

• ChemBase编号: 718591
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C19H25N5O/c1-23-13-21-22-18(23)14-7-10-24(11-8-14)19(25)17-5-3-2-4-16(17)15-6-9-20-12-15/h2-5,13-15,20H,6-12H2,1H3
• InChIKey: XATKKZYMUJAVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-[2-(pyrrolidin-3-yl)benzoyl]piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[2-(3-pyrrolidinyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6876245
• LogD (pH = 7.4): -2.322877
• Log P: 0.5472095
• 摩尔折射率: 99.9774 cm^3
• 极化性: 37.014645 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.6
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3