ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 522847
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C1(CN(C(=O)CCc2ncccc2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1ccccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H30N2O4/c1-3-30-23(28)24(17-19-8-6-10-21(16-19)29-2)13-7-15-26(18-24)22(27)12-11-20-9-4-5-14-25-20/h4-6,8-10,14,16H,3,7,11-13,15,17-18H2,1-2H3
• InChIKey: BAZLSACVKFRMAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-[3-(pyridin-2-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-[3-(2-pyridinyl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.014492
• LogD (pH = 7.4): 3.0600364
• Log P: 3.0606515
• 摩尔折射率: 114.4073 cm^3
• 极化性: 44.88368 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.41
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6