4-(1H-imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 729139
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: n1cn(cc1)CC1(CCN(CC2Cc3c(OCC2)cccc3)CC1)O
• Canonical SMILES: OC1(CCN(CC1)CC1CCOc2c(C1)cccc2)Cn1cncc1
• InChI: InChI=1S/C20H27N3O2/c24-20(15-23-11-8-21-16-23)6-9-22(10-7-20)14-17-5-12-25-19-4-2-1-3-18(19)13-17/h1-4,8,11,16-17,24H,5-7,9-10,12-15H2
• InChIKey: UCLOCQWHCGVTNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2533245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2983139
• LogD (pH = 7.4): -0.5500741
• Log P: 1.5303963
• 摩尔折射率: 98.7143 cm^3
• 极化性: 38.20092 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.48
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4