3-(azepan-1-ylmethyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 725286
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-25-18-9-6-8-17(14-18)15-22-13-7-10-20(24,19(22)23)16-21-11-4-2-3-5-12-21/h6,8-9,14,24H,2-5,7,10-13,15-16H2,1H3
• InChIKey: ONJHVNDBDRBIFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepan-1-ylmethyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-(azepan-1-ylmethyl)-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one
• 别名: 3-(1-azepanylmethyl)-3-hydroxy-1-(3-methoxybenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.462897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2769655
• LogD (pH = 7.4): -0.29536667
• Log P: 2.1739087
• 摩尔折射率: 99.0504 cm^3
• 极化性: 38.678833 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -2.26
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4