methyl 2-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate

• ChemBase编号: 715850
• 分子式: C24H26F2N2O4
• 平均质量: 444.4710464
• 单一同位素质量: 444.18606376
• SMILES: C(=O)(N1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)N1CCCC(C1)CCC(=O)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H26F2N2O4/c1-32-24(31)19-7-3-2-6-18(19)23(30)28-12-4-5-16(15-28)9-11-22(29)27-14-17-8-10-20(25)21(26)13-17/h2-3,6-8,10,13,16H,4-5,9,11-12,14-15H2,1H3,(H,27,29)
• InChIKey: KKMMHPGCZLCSIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
• IUPAC传统名: methyl 2-[3-(2-{[(3,4-difluorophenyl)methyl]carbamoyl}ethyl)piperidine-1-carbonyl]benzoate
• 别名: methyl 2-[(3-{3-[(3,4-difluorobenzyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.962964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.48556
• LogD (pH = 7.4): 3.4855602
• Log P: 3.4855602
• 摩尔折射率: 116.2004 cm^3
• 极化性: 43.642235 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.13
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7