ethyl 4-(cyclopropylmethyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 457679
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C1(C(=O)OCC)(CC2CC2)CCN(Cc2cnc(nc2)c2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnc(nc1)c1ccc(cc1)OC)CC1CC1
• InChI: InChI=1S/C24H31N3O3/c1-3-30-23(28)24(14-18-4-5-18)10-12-27(13-11-24)17-19-15-25-22(26-16-19)20-6-8-21(29-2)9-7-20/h6-9,15-16,18H,3-5,10-14,17H2,1-2H3
• InChIKey: SUIYPNDQIIYCKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(cyclopropylmethyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(cyclopropylmethyl)-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-(cyclopropylmethyl)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7638757
• LogD (pH = 7.4): 3.4569802
• Log P: 3.8955173
• 摩尔折射率: 127.4883 cm^3
• 极化性: 46.101185 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.62
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6