4-(hydroxymethyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]azepan-4-ol

• ChemBase编号: 758185
• 分子式: C18H25NO3
• 平均质量: 303.396
• 单一同位素质量: 303.18344367
• SMILES: C1(C(=O)N2CCC(O)(CO)CCC2)(CC1)c1ccc(cc1)C
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C18H25NO3/c1-14-3-5-15(6-4-14)18(8-9-18)16(21)19-11-2-7-17(22,13-20)10-12-19/h3-6,20,22H,2,7-13H2,1H3
• InChIKey: VDSHZJOQBNFWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4691885
• LogD (pH = 7.4): 1.4691885
• Log P: 1.4691887
• 摩尔折射率: 85.8465 cm^3
• 极化性: 33.33734 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.18
• LOG S: -2.42
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3