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

• ChemBase编号: 566445
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)ncsc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cscn1)C
• InChI: InChI=1S/C20H27N3O2S/c1-22(20(24)18-14-26-15-21-18)13-16-7-10-23(11-8-16)12-9-17-5-3-4-6-19(17)25-2/h3-6,14-16H,7-13H2,1-2H3
• InChIKey: LQNFUSFNQKBSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-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): -0.45303673
• LogD (pH = 7.4): 1.2080239
• Log P: 2.6587512
• 摩尔折射率: 105.8661 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: 2.03
• LOG S: -2.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6