methyl 4-{4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidin-1-yl}pentanoate

• ChemBase编号: 588582
• 分子式: C22H31F3N2O3
• 平均质量: 428.4883496
• 单一同位素质量: 428.22867752
• SMILES: C(c1cc(CNC(=O)CCC2CCN(CC2)C(CCC(=O)OC)C)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)CCC(N1CCC(CC1)CCC(=O)NCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H31F3N2O3/c1-16(6-9-21(29)30-2)27-12-10-17(11-13-27)7-8-20(28)26-15-18-4-3-5-19(14-18)22(23,24)25/h3-5,14,16-17H,6-13,15H2,1-2H3,(H,26,28)
• InChIKey: JFEOBJKVMPPUDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidin-1-yl}pentanoate
• IUPAC传统名: methyl 4-{4-[2-({[3-(trifluoromethyl)phenyl]methyl}carbamoyl)ethyl]piperidin-1-yl}pentanoate
• 别名: methyl 4-[4-(3-oxo-3-{[3-(trifluoromethyl)benzyl]amino}propyl)-1-piperidinyl]pentanoate

理论计算性质

JChem

• Acid pKa: 14.241348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1826418
• LogD (pH = 7.4): 1.6567125
• Log P: 3.4816318
• 摩尔折射率: 109.5782 cm^3
• 极化性: 41.762386 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9