ethyl 1-(1-acetylpiperidine-4-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 778080
• 分子式: C23H30F2N2O4
• 平均质量: 436.4921064
• 单一同位素质量: 436.21736389
• SMILES: C1(CN(C(=O)C2CCN(C(=O)C)CC2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CCN(CC1)C(=O)C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H30F2N2O4/c1-3-31-22(30)23(14-18-5-6-19(24)13-20(18)25)9-4-10-27(15-23)21(29)17-7-11-26(12-8-17)16(2)28/h5-6,13,17H,3-4,7-12,14-15H2,1-2H3
• InChIKey: DVBKWRIDWWUCFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-acetylpiperidine-4-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-acetylpiperidine-4-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(1-acetyl-4-piperidinyl)carbonyl]-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2820935
• LogD (pH = 7.4): 2.282095
• Log P: 2.282095
• 摩尔折射率: 111.6322 cm^3
• 极化性: 42.801483 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.36
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4