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

• ChemBase编号: 342270
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCCCCC1
• InChI: InChI=1S/C20H36N6/c1-24-19(16-25-12-4-2-3-5-13-25)22-23-20(24)17-8-14-26(15-9-17)18-6-10-21-11-7-18/h17-18,21H,2-16H2,1H3
• InChIKey: RNUPFHPNMLTIDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.5837774
• LogD (pH = 7.4): -2.8058748
• Log P: 0.68094695
• 摩尔折射率: 109.0618 cm^3
• 极化性: 41.64659 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.74
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4