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

• ChemBase编号: 686649
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(CC2CCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)CC1CCCC1)CN1CCCCC1
• InChI: InChI=1S/C20H35N5/c1-23-19(16-24-11-5-2-6-12-24)21-22-20(23)18-10-7-13-25(15-18)14-17-8-3-4-9-17/h17-18H,2-16H2,1H3
• InChIKey: DKKNWAPLWCXQJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(cyclopentylmethyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(cyclopentylmethyl)-3-[4-methyl-5-(piperidin-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): -2.418001
• LogD (pH = 7.4): 0.10737273
• Log P: 2.4182422
• 摩尔折射率: 105.2944 cm^3
• 极化性: 40.120594 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.75
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5