{4-methyl-5-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 427946
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(c(nnc1CO)C1CCN(CC2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4O2/c1-23-19(14-25)21-22-20(23)16-6-9-24(10-7-16)13-15-8-11-26-18-5-3-2-4-17(18)12-15/h2-5,15-16,25H,6-14H2,1H3
• InChIKey: WMNLAACTGQKLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1764486
• LogD (pH = 7.4): -0.9448776
• Log P: 1.2249792
• 摩尔折射率: 103.6074 cm^3
• 极化性: 39.084076 Å^3
• 极化表面积: 63.41 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: 2.21
• LOG S: -2.68
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4