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

• ChemBase编号: 659378
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(Cc2cnccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1cccnc1)CN1CCCCCC1
• InChI: InChI=1S/C21H32N6/c1-25-20(17-26-11-4-2-3-5-12-26)23-24-21(25)19-8-13-27(14-9-19)16-18-7-6-10-22-15-18/h6-7,10,15,19H,2-5,8-9,11-14,16-17H2,1H3
• InChIKey: NOHRDHFTWJMSRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({4-methyl-5-[1-(pyridin-3-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): -2.960709
• LogD (pH = 7.4): 0.40791583
• Log P: 1.5439894
• 摩尔折射率: 111.3611 cm^3
• 极化性: 42.1756 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