3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propan-1-ol

• ChemBase编号: 668629
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CC1)CCCO
• Canonical SMILES: OCCCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H28N2O2/c21-12-3-7-19-8-10-20(11-9-19)15-16-6-13-22-18-5-2-1-4-17(18)14-16/h1-2,4-5,16,21H,3,6-15H2
• InChIKey: KLJQMLIXSUQDJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propan-1-ol
• IUPAC传统名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propan-1-ol
• 别名: 3-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.933372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5670452
• LogD (pH = 7.4): 0.06026392
• Log P: 1.5986184
• 摩尔折射率: 90.3677 cm^3
• 极化性: 35.246887 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.51
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5