4-[(dimethylamino)methyl]-1-(quinolin-2-ylmethyl)azepan-4-ol

• ChemBase编号: 761152
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c2c(ccc1CN1CCC(CN(C)C)(O)CCC1)cccc2
• Canonical SMILES: CN(CC1(O)CCCN(CC1)Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C19H27N3O/c1-21(2)15-19(23)10-5-12-22(13-11-19)14-17-9-8-16-6-3-4-7-18(16)20-17/h3-4,6-9,23H,5,10-15H2,1-2H3
• InChIKey: VTRRFOMIOBVFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(quinolin-2-ylmethyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(quinolin-2-ylmethyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(2-quinolinylmethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.370422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.093196
• LogD (pH = 7.4): -1.0012536
• Log P: 1.9316046
• 摩尔折射率: 94.2774 cm^3
• 极化性: 38.36664 Å^3
• 极化表面积: 39.6 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: 1.2
• LOG S: -1.5
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4