2-{methyl[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 496660
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCC(CC1)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H30N2O2/c1-20(11-12-22)18-6-9-21(10-7-18)15-16-8-13-23-19-5-3-2-4-17(19)14-16/h2-5,16,18,22H,6-15H2,1H3
• InChIKey: NGYHDOSADGCDOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9679272
• LogD (pH = 7.4): -1.4876107
• Log P: 1.7183453
• 摩尔折射率: 94.9033 cm^3
• 极化性: 37.090965 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: 3.03
• LOG S: -3.1
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5