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

• ChemBase编号: 526900
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(Cc2c(nccc2)N)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1N)CN1CCCCC1
• InChI: InChI=1S/C20H31N7/c1-25-18(15-26-10-3-2-4-11-26)23-24-20(25)17-8-6-12-27(14-17)13-16-7-5-9-22-19(16)21/h5,7,9,17H,2-4,6,8,10-15H2,1H3,(H2,21,22)
• InChIKey: UGXJTCUPUSMTQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1549525
• LogD (pH = 7.4): -0.03030828
• Log P: 1.0208598
• 摩尔折射率: 111.62 cm^3
• 极化性: 41.470284 Å^3
• 极化表面积: 76.1 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: 1
• Log P: 1.42
• LOG S: -2.1
• 极化表面积: 76.1 Å^2
• 可自由旋转的化学键: 5