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

• ChemBase编号: 585426
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCCCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCCCCC1
• InChI: InChI=1S/C20H30N2O2/c1-17-8-6-9-18(14-17)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: ICOCXVJQDZSWTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.463479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.607148
• LogD (pH = 7.4): 0.36511043
• Log P: 2.8450012
• 摩尔折射率: 97.6284 cm^3
• 极化性: 37.929356 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.79
• LOG S: -2.94
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4