ethyl 1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 749128
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: C1(CN(C(=O)C2CCN(C(=O)N(C)C)CC2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CCN(CC1)C(=O)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C25H37N3O4/c1-5-32-23(30)25(17-21-10-7-6-9-19(21)2)13-8-14-28(18-25)22(29)20-11-15-27(16-12-20)24(31)26(3)4/h6-7,9-10,20H,5,8,11-18H2,1-4H3
• InChIKey: GIPWRVYWOZCMOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-({1-[(dimethylamino)carbonyl]-4-piperidinyl}carbonyl)-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 2.623919
• Log P: 2.623919
• 摩尔折射率: 124.7107 cm^3
• 极化性: 48.11146 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6239176

Provided by Chembridge

• Log P: 2.99
• LOG S: -3.64
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0