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

• ChemBase编号: 571489
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2ccncc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccncc1)CN1CCCCCC1
• InChI: InChI=1S/C21H32N6/c1-25-20(17-26-12-4-2-3-5-13-26)23-24-21(25)19-8-14-27(15-9-19)16-18-6-10-22-11-7-18/h6-7,10-11,19H,2-5,8-9,12-17H2,1H3
• InChIKey: JPEHCBBPUXYLEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({4-methyl-5-[1-(pyridin-4-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): -3.0434997
• LogD (pH = 7.4): 0.3268275
• Log P: 1.5439894
• 摩尔折射率: 111.3611 cm^3
• 极化性: 42.175343 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