1-cyclopentanecarbonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 611815
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCC2)CC1)CN1CCCC1)C
• Canonical SMILES: O=C(C1CCCC1)N1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-22-17(14-23-10-4-5-11-23)20-21-18(22)15-8-12-24(13-9-15)19(25)16-6-2-3-7-16/h15-16H,2-14H2,1H3
• InChIKey: CCGUTYCSTNQNAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48648494
• LogD (pH = 7.4): 0.89201045
• Log P: 1.0438793
• 摩尔折射率: 100.5758 cm^3
• 极化性: 38.038174 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4