N-(4-fluoro-2-methylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 646428
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: N1(Cc2sccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C20H25FN2OS/c1-15-12-17(21)7-8-19(15)22-20(24)9-6-16-4-2-10-23(13-16)14-18-5-3-11-25-18/h3,5,7-8,11-12,16H,2,4,6,9-10,13-14H2,1H3,(H,22,24)
• InChIKey: MCLPRWXFNACTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(thiophen-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(2-thienylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.628552
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4859788
• LogD (pH = 7.4): 3.0646324
• Log P: 4.7021837
• 摩尔折射率: 102.5065 cm^3
• 极化性: 38.560913 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.0
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6