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

• ChemBase编号: 418606
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCCC1)O
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCCC1
• InChI: InChI=1S/C18H26N2O2/c1-15-6-4-7-16(12-15)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: XRVUGEAXMRTWMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451321
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4425982
• LogD (pH = 7.4): -0.20110686
• Log P: 1.955864
• 摩尔折射率: 88.4264 cm^3
• 极化性: 34.24336 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: 2.67
• LOG S: -2.39
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4