4-[(dimethylamino)methyl]-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 794598
• 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)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H30N2O2/c1-20(2)15-19(22)8-10-21(11-9-19)14-16-7-12-23-18-6-4-3-5-17(18)13-16/h3-6,16,22H,7-15H2,1-2H3
• InChIKey: KDYMYXHOORPWHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.331344
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.916824
• LogD (pH = 7.4): -2.1293955
• Log P: 1.6421139
• 摩尔折射率: 94.7929 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.55
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4