4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-oxazepane

• ChemBase编号: 826089
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(N1CCCOCC1)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)N1CCOCCC1
• InChI: InChI=1S/C18H26N2O2/c21-18(20-11-4-13-22-14-12-20)17-7-5-16(6-8-17)15-19-9-2-1-3-10-19/h5-8H,1-4,9-15H2
• InChIKey: HDBVUDLWMOUWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-oxazepane
• IUPAC传统名: 4-[4-(piperidin-1-ylmethyl)benzoyl]-1,4-oxazepane
• 别名: 4-[4-(1-piperidinylmethyl)benzoyl]-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2674893
• LogD (pH = 7.4): 0.3510476
• Log P: 1.9044604
• 摩尔折射率: 89.5544 cm^3
• 极化性: 34.17243 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3