methyl 4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]butanoate

• ChemBase编号: 643261
• 分子式: C21H31FN2O3
• 平均质量: 378.4808432
• 单一同位素质量: 378.23187108
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)N(CC1CCCN(C1)CCc1ccccc1F)C
• InChI: InChI=1S/C21H31FN2O3/c1-23(20(25)10-5-11-21(26)27-2)15-17-7-6-13-24(16-17)14-12-18-8-3-4-9-19(18)22/h3-4,8-9,17H,5-7,10-16H2,1-2H3
• InChIKey: NWHPPDLWPNBJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]butanoate
• 别名: methyl 5-[({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]-5-oxopentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47186694
• LogD (pH = 7.4): 1.2476357
• Log P: 2.517189
• 摩尔折射率: 104.277 cm^3
• 极化性: 40.31617 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9