2-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 447337
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccn1)CN1CCCCC1
• InChI: InChI=1S/C20H30N6/c1-24-19(16-25-11-5-2-6-12-25)22-23-20(24)17-8-13-26(14-9-17)15-18-7-3-4-10-21-18/h3-4,7,10,17H,2,5-6,8-9,11-16H2,1H3
• InChIKey: PYCXXDPEOARPKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1603444
• LogD (pH = 7.4): 0.74883384
• Log P: 1.1808927
• 摩尔折射率: 106.2379 cm^3
• 极化性: 40.333183 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5