N3-(2-hydroxyethyl)-N1,N1-dimethyl-N3-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide

• ChemBase编号: 346741
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CC(C(=O)N(Cc2ccc(cc2)C)CCO)CCC1)N(C)C
• Canonical SMILES: OCCN(C(=O)C1CCCN(C1)C(=O)N(C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H29N3O3/c1-15-6-8-16(9-7-15)13-21(11-12-23)18(24)17-5-4-10-22(14-17)19(25)20(2)3/h6-9,17,23H,4-5,10-14H2,1-3H3
• InChIKey: HOOSWHVNSNNDOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(2-hydroxyethyl)-N1,N1-dimethyl-N3-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
• IUPAC传统名: N3-(2-hydroxyethyl)-N1,N1-dimethyl-N3-[(4-methylphenyl)methyl]piperidine-1,3-dicarboxamide
• 别名: N~3~-(2-hydroxyethyl)-N~1~,N~1~-dimethyl-N~3~-(4-methylbenzyl)-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.573557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9480902
• LogD (pH = 7.4): 0.9480905
• Log P: 0.9480905
• 摩尔折射率: 98.519 cm^3
• 极化性: 37.640427 Å^3
• 极化表面积: 64.09 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.29
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5