1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 730009
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: N1(C(=O)Cc2nc(sc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C20H27N3OS/c1-15-21-18(14-25-15)12-20(24)23-11-5-4-6-19(23)17-9-7-16(8-10-17)13-22(2)3/h7-10,14,19H,4-6,11-13H2,1-3H3
• InChIKey: KNUANZNBKCUMQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: N,N-dimethyl-1-(4-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16319956
• LogD (pH = 7.4): 1.4683907
• Log P: 2.9951146
• 摩尔折射率: 103.2258 cm^3
• 极化性: 39.86641 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.09
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5