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

• ChemBase编号: 604533
• 分子式: C18H32N6
• 平均质量: 332.48688
• 单一同位素质量: 332.26884505
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C2CCNCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCNCC1)CN1CCCC1
• InChI: InChI=1S/C18H32N6/c1-22-17(14-23-10-2-3-11-23)20-21-18(22)15-5-4-12-24(13-15)16-6-8-19-9-7-16/h15-16,19H,2-14H2,1H3
• InChIKey: IQMLWILQMSWRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.960533 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.9167247
• LogD (pH = 7.4): -3.3554442
• Log P: -0.05228291
• 摩尔折射率: 99.7058 cm^3

Provided by Chembridge

• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.62