4-[3-(piperidin-4-ylmethyl)benzoyl]-1,4-oxazepan-6-ol

• ChemBase编号: 354141
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)CC(O)COCC1
• Canonical SMILES: OC1COCCN(C1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C18H26N2O3/c21-17-12-20(8-9-23-13-17)18(22)16-3-1-2-15(11-16)10-14-4-6-19-7-5-14/h1-3,11,14,17,19,21H,4-10,12-13H2
• InChIKey: XEHMFSROZDUEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(piperidin-4-ylmethyl)benzoyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 4-[3-(piperidin-4-ylmethyl)benzoyl]-1,4-oxazepan-6-ol
• 别名: 4-[3-(piperidin-4-ylmethyl)benzoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.078462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.25953
• LogD (pH = 7.4): -1.8026195
• Log P: 0.9720364
• 摩尔折射率: 89.9888 cm^3
• 极化性: 34.72283 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.79
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3