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

• ChemBase编号: 619739
• 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(OC)ccc2)CCC1)(CN1CCCC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCCC1
• InChI: InChI=1S/C18H26N2O3/c1-23-16-7-4-6-15(12-16)13-20-11-5-8-18(22,17(20)21)14-19-9-2-3-10-19/h4,6-7,12,22H,2-3,5,8-11,13-14H2,1H3
• InChIKey: NXMSSXBQWAYMIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1111689
• LogD (pH = 7.4): -0.8609785
• Log P: 1.2847713
• 摩尔折射率: 89.8484 cm^3
• 极化性: 34.99742 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: 2.09
• LOG S: -1.73
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4