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

• ChemBase编号: 821984
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)ncsc1
• Canonical SMILES: CCN(C(=O)c1cscn1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C21H29N3OS/c1-3-24(21(25)20-15-26-16-22-20)14-18-8-11-23(12-9-18)13-10-19-7-5-4-6-17(19)2/h4-7,15-16,18H,3,8-14H2,1-2H3
• InChIKey: AQXXTWHYYIDSSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.36697826
• LogD (pH = 7.4): 1.8058857
• Log P: 3.686652
• 摩尔折射率: 109.1927 cm^3
• 极化性: 41.44225 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6