2-(2-methoxyethyl)-N-[2-methyl-3-(3-methylbutanamido)phenyl]piperidine-1-carboxamide

• ChemBase编号: 396489
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1C(CCOC)CCCC1)Nc1c(c(NC(=O)CC(C)C)ccc1)C
• Canonical SMILES: COCCC1CCCCN1C(=O)Nc1cccc(c1C)NC(=O)CC(C)C
• InChI: InChI=1S/C21H33N3O3/c1-15(2)14-20(25)22-18-9-7-10-19(16(18)3)23-21(26)24-12-6-5-8-17(24)11-13-27-4/h7,9-10,15,17H,5-6,8,11-14H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: CKGVELNUUQNOCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[2-methyl-3-(3-methylbutanamido)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[2-methyl-3-(3-methylbutanamido)phenyl]piperidine-1-carboxamide
• 别名: 2-(2-methoxyethyl)-N-{2-methyl-3-[(3-methylbutanoyl)amino]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.253567
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4311357
• LogD (pH = 7.4): 3.431135
• Log P: 3.4311357
• 摩尔折射率: 110.7929 cm^3
• 极化性: 41.368988 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.63
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7