N-(4-fluoro-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 580766
• 分子式: C23H30FN3OS
• 平均质量: 415.5672032
• 单一同位素质量: 415.20936182
• SMILES: n1c(sc2c1CCCC2)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H30FN3OS/c1-16-13-18(24)9-10-19(16)25-22(28)11-8-17-5-4-12-27(14-17)15-23-26-20-6-2-3-7-21(20)29-23/h9-10,13,17H,2-8,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: LAHAYAHUVYCZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(4-fluoro-2-methylphenyl)-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7415283
• LogD (pH = 7.4): 4.46273
• Log P: 4.9798713
• 摩尔折射率: 117.1485 cm^3
• 极化性: 44.16734 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -6.25
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6