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

• ChemBase编号: 763726
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H26N2O2/c20-11-10-18-6-8-19(9-7-18)14-15-5-12-21-17-4-2-1-3-16(17)13-15/h1-4,15,20H,5-14H2
• InChIKey: SUHHDRQTPXLAGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5460697
• LogD (pH = 7.4): 0.13249458
• Log P: 1.5386587
• 摩尔折射率: 85.5023 cm^3
• 极化性: 33.40311 Å^3
• 极化表面积: 35.94 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: 1.89
• LOG S: -1.92
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4