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

• ChemBase编号: 451649
• 分子式: C26H29FN2OS
• 平均质量: 436.5846632
• 单一同位素质量: 436.19846278
• SMILES: C(=O)(N(C(C1CCN(Cc2cc(F)ccc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1
• InChI: InChI=1S/C26H29FN2OS/c1-28(26(30)25-11-6-16-31-25)24(18-20-7-3-2-4-8-20)22-12-14-29(15-13-22)19-21-9-5-10-23(27)17-21/h2-11,16-17,22,24H,12-15,18-19H2,1H3
• InChIKey: WAIHCTDBXZQCIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9706676
• LogD (pH = 7.4): 4.744799
• Log P: 5.611603
• 摩尔折射率: 125.9556 cm^3
• 极化性: 48.03334 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.82
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7