ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 467439
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: C1(CN(C(=O)c2nc(nc(c2)C)C)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cc(C)nc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29N3O4/c1-5-30-22(28)23(14-18-8-6-9-19(13-18)29-4)10-7-11-26(15-23)21(27)20-12-16(2)24-17(3)25-20/h6,8-9,12-13H,5,7,10-11,14-15H2,1-4H3
• InChIKey: UTNBBIPLLQGTOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(2,6-dimethylpyrimidine-4-carbonyl)-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0021312
• LogD (pH = 7.4): 3.0022342
• Log P: 3.0022357
• 摩尔折射率: 113.8438 cm^3
• 极化性: 43.646458 Å^3
• 极化表面积: 81.62 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: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.28
• 极化表面积: 81.62 Å^2
• 可自由旋转的化学键: 4