N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 723024
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)ncsc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cscn1)C
• InChI: InChI=1S/C20H27N3O2S/c1-22(20(24)18-14-26-15-21-18)12-16-6-5-10-23(13-16)11-9-17-7-3-4-8-19(17)25-2/h3-4,7-8,14-16H,5-6,9-13H2,1-2H3
• InChIKey: KINYFTZIJRSFKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4165361
• LogD (pH = 7.4): 1.2413775
• Log P: 2.700308
• 摩尔折射率: 105.7673 cm^3
• 极化性: 40.360268 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -2.84
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6