3-{[ethyl(methyl)amino]methyl}-3-hydroxy-1-[(3-methoxyphenyl)methyl]piperidin-2-one

• ChemBase编号: 367332
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN(CC)C)O
• Canonical SMILES: CCN(CC1(O)CCCN(C1=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C17H26N2O3/c1-4-18(2)13-17(21)9-6-10-19(16(17)20)12-14-7-5-8-15(11-14)22-3/h5,7-8,11,21H,4,6,9-10,12-13H2,1-3H3
• InChIKey: ANSDTYKJSWXXGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.446161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.056053
• LogD (pH = 7.4): -0.57092077
• Log P: 1.2357818
• 摩尔折射率: 87.056 cm^3
• 极化性: 33.883553 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -1.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4