3-hydroxy-1-[(3-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 475923
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCOCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCOCC1
• InChI: InChI=1S/C18H26N2O3/c1-15-4-2-5-16(12-15)13-20-7-3-6-18(22,17(20)21)14-19-8-10-23-11-9-19/h2,4-5,12,22H,3,6-11,13-14H2,1H3
• InChIKey: RUQLEDKSPISEOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-(morpholin-4-ylmethyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-(4-morpholinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.440945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4368962
• LogD (pH = 7.4): 1.0911411
• Log P: 1.331566
• 摩尔折射率: 89.9599 cm^3
• 极化性: 34.937527 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -1.76
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4