N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 414297
• 分子式: C26H26ClFN2O2S
• 平均质量: 485.0132432
• 单一同位素质量: 484.13875498
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2cc(c(cc2)F)Cl)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F)Cc1ccccc1
• InChI: InChI=1S/C26H26ClFN2O2S/c1-29(25(31)21-11-14-33-17-21)24(15-18-5-3-2-4-6-18)19-9-12-30(13-10-19)26(32)20-7-8-23(28)22(27)16-20/h2-8,11,14,16-17,19,24H,9-10,12-13,15H2,1H3
• InChIKey: KOTVTWDLZLTUGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(3-chloro-4-fluorobenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(3-chloro-4-fluorobenzoyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.4398036
• LogD (pH = 7.4): 5.439804
• Log P: 5.439804
• 摩尔折射率: 131.3054 cm^3
• 极化性: 49.431942 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -6.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6