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

• ChemBase编号: 424305
• 分子式: C22H33FN2O3
• 平均质量: 392.5074232
• 单一同位素质量: 392.24752115
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)CCCC(=O)OC
• Canonical SMILES: CCN(C(=O)CCCC(=O)OC)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C22H33FN2O3/c1-3-25(21(26)10-5-11-22(27)28-2)17-19-8-6-13-24(16-19)14-12-18-7-4-9-20(23)15-18/h4,7,9,15,19H,3,5-6,8,10-14,16-17H2,1-2H3
• InChIKey: MMFIZSAONRBEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[ethyl({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)carbamoyl]butanoate
• 别名: methyl 5-[ethyl({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}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): -0.1003932
• LogD (pH = 7.4): 1.6242132
• Log P: 2.873997
• 摩尔折射率: 109.0256 cm^3
• 极化性: 42.15192 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.42
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 9