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

• ChemBase编号: 535068
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2ncccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccccn1)CN1CCCCCC1
• InChI: InChI=1S/C21H32N6/c1-25-20(17-26-12-6-2-3-7-13-26)23-24-21(25)18-9-14-27(15-10-18)16-19-8-4-5-11-22-19/h4-5,8,11,18H,2-3,6-7,9-10,12-17H2,1H3
• InChIKey: BYCCIMFCGYIMQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.188036
• LogD (pH = 7.4): 1.0093291
• Log P: 1.6254613
• 摩尔折射率: 110.8389 cm^3
• 极化性: 42.17645 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: 1.99
• LOG S: -1.28
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5