N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 654263
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3c(OCCO3)cc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)OCCO2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C28H31FN2O3S/c1-30(28(32)27-7-4-16-35-27)24(18-22-5-2-3-6-23(22)29)21-10-12-31(13-11-21)19-20-8-9-25-26(17-20)34-15-14-33-25/h2-9,16-17,21,24H,10-15,18-19H2,1H3
• InChIKey: GMJOJNVCUAEOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-2-carboxamide
• 别名: N-[1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5154037
• LogD (pH = 7.4): 4.2892504
• Log P: 5.1247354
• 摩尔折射率: 136.913 cm^3
• 极化性: 52.355217 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.65
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7