2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide

• ChemBase编号: 696997
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(CC(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)sc(nc1C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C23H33N3O2S/c1-17-22(29-18(2)24-17)14-23(27)25(3)15-19-8-7-12-26(16-19)13-11-20-9-5-6-10-21(20)28-4/h5-6,9-10,19H,7-8,11-16H2,1-4H3
• InChIKey: JHNNAYFIPSSUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylacetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.49136004
• LogD (pH = 7.4): 1.1298181
• Log P: 2.6814973
• 摩尔折射率: 119.007 cm^3
• 极化性: 45.91686 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.13
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7