ethyl 4-[(4-methoxyphenyl)methyl]-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-4-carboxylate

• ChemBase编号: 561838
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN(Cc1cccnc1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H33N3O4/c1-4-32-24(30)25(16-20-7-9-22(31-3)10-8-20)11-14-28(15-12-25)23(29)19-27(2)18-21-6-5-13-26-17-21/h5-10,13,17H,4,11-12,14-16,18-19H2,1-3H3
• InChIKey: RDWFJAXNMJPTPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1103786
• LogD (pH = 7.4): 2.2828836
• Log P: 2.3678913
• 摩尔折射率: 123.7038 cm^3
• 极化性: 48.24951 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -1.24
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7