N-[(2-fluorophenyl)methyl]-3-[1-(thiophen-3-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 348426
• 分子式: C20H25FN2OS
• 平均质量: 360.4887032
• 单一同位素质量: 360.16716265
• SMILES: N1(Cc2cscc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1ccsc1
• InChI: InChI=1S/C20H25FN2OS/c21-19-6-2-1-5-18(19)12-22-20(24)8-7-16-4-3-10-23(13-16)14-17-9-11-25-15-17/h1-2,5-6,9,11,15-16H,3-4,7-8,10,12-14H2,(H,22,24)
• InChIKey: VXVALZWFSCAXJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.980273
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6801539
• LogD (pH = 7.4): 2.3578136
• Log P: 3.7632275
• 摩尔折射率: 100.7354 cm^3
• 极化性: 38.642246 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.73
• LOG S: -4.23
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7