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

• ChemBase编号: 316469
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(CNC1CCCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNC1CCCCC1
• InChI: InChI=1S/C20H30N2O3/c1-25-18-10-5-7-16(13-18)14-22-12-6-11-20(24,19(22)23)15-21-17-8-3-2-4-9-17/h5,7,10,13,17,21,24H,2-4,6,8-9,11-12,14-15H2,1H3
• InChIKey: IBOGCCDPBSPNPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 98.0269 cm^3
• 极化性: 38.678833 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.463252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9019929
• LogD (pH = 7.4): 0.03520576
• Log P: 2.2951963

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.13