N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 443049
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)c(ncs1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1scnc1C)C
• InChI: InChI=1S/C21H29N3O2S/c1-16-20(27-15-22-16)21(25)23(2)14-17-8-11-24(12-9-17)13-10-18-6-4-5-7-19(18)26-3/h4-7,15,17H,8-14H2,1-3H3
• InChIKey: NRUWUJDOXLFHFB-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,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-4-piperidinyl}methyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57509124
• LogD (pH = 7.4): 1.0859829
• Log P: 2.5367105
• 摩尔折射率: 110.6137 cm^3
• 极化性: 42.121098 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: 2.53
• LOG S: -3.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6