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

• ChemBase编号: 596786
• 分子式: C21H28F2N4OS
• 平均质量: 422.5350264
• 单一同位素质量: 422.19518898
• SMILES: c1(ncc(s1)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1)N(C)C
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C21H28F2N4OS/c1-26(2)21-25-12-17(29-21)14-27-9-3-4-15(13-27)6-8-20(28)24-11-16-5-7-18(22)19(23)10-16/h5,7,10,12,15H,3-4,6,8-9,11,13-14H2,1-2H3,(H,24,28)
• InChIKey: SGJAMJXECQHAMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.030588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.98151964
• LogD (pH = 7.4): 2.75263
• Log P: 3.7090137
• 摩尔折射率: 112.7404 cm^3
• 极化性: 42.31353 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -5.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7