N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 730980
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(=O)CCC(C(=O)NCC2(CCN(CC2)C)O)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCC1(O)CCN(CC1)C
• InChI: InChI=1S/C21H31N3O4/c1-23-10-8-21(27,9-11-23)15-22-20(26)17-6-7-19(25)24(14-17)13-16-4-3-5-18(12-16)28-2/h3-5,12,17,27H,6-11,13-15H2,1-2H3,(H,22,26)
• InChIKey: JIJUAOINUMJNMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-1-[(3-methoxyphenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(4-hydroxy-1-methyl-4-piperidinyl)methyl]-1-(3-methoxybenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 极化性: 41.745426 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.286342
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1820462
• LogD (pH = 7.4): -1.434723
• Log P: -0.28870445
• 摩尔折射率: 107.2692 cm^3

Provided by Chembridge

• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -0.27
• LOG S: -3.12