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

• ChemBase编号: 705114
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C(=O)C2CCCC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)CN1CCCC1)C1CCCC1
• InChI: InChI=1S/C19H31N5O/c1-22-17(14-23-10-4-5-11-23)20-21-18(22)16-9-6-12-24(13-16)19(25)15-7-2-3-8-15/h15-16H,2-14H2,1H3
• InChIKey: QMSXSLQHTPHRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentanecarbonyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopentylcarbonyl)-3-[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): -0.32941464
• LogD (pH = 7.4): 1.0482746
• Log P: 1.1997868
• 摩尔折射率: 100.4218 cm^3
• 极化性: 38.038097 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: 1.87
• LOG S: -3.32
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4