N-[2-(2-fluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 319475
• 分子式: C24H29FN2O3S
• 平均质量: 444.5620632
• 单一同位素质量: 444.18829202
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)C2COCC2)CC1)C
• Canonical SMILES: O=C(C1CCOC1)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C24H29FN2O3S/c1-26(23(28)20-9-13-31-16-20)22(14-18-4-2-3-5-21(18)25)17-6-10-27(11-7-17)24(29)19-8-12-30-15-19/h2-5,9,13,16-17,19,22H,6-8,10-12,14-15H2,1H3
• InChIKey: DCFRLOKRJOTHID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(oxolane-3-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(tetrahydro-3-furanylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.113929
• LogD (pH = 7.4): 3.1139293
• Log P: 3.1139293
• 摩尔折射率: 119.8258 cm^3
• 极化性: 45.50417 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6