N-[(2-fluorophenyl)methyl]-3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 819356
• 分子式: C20H26FN3OS
• 平均质量: 375.5033432
• 单一同位素质量: 375.17806169
• SMILES: c1(c(ncs1)C)CN1CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)Cc1scnc1C
• InChI: InChI=1S/C20H26FN3OS/c1-15-19(26-14-23-15)13-24-10-4-5-16(12-24)8-9-20(25)22-11-17-6-2-3-7-18(17)21/h2-3,6-7,14,16H,4-5,8-13H2,1H3,(H,22,25)
• InChIKey: ZARUMNFXDGHJJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2-fluorobenzyl)-3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.632461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.038605344
• LogD (pH = 7.4): 1.6954873
• Log P: 2.9053879
• 摩尔折射率: 103.2136 cm^3
• 极化性: 39.53935 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.77
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7