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

• ChemBase编号: 848747
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(cc3)OC)CCC2)C)c(nns1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1snnc1C)C
• InChI: InChI=1S/C20H28N4O2S/c1-15-19(27-22-21-15)20(25)23(2)13-17-5-4-11-24(14-17)12-10-16-6-8-18(26-3)9-7-16/h6-9,17H,4-5,10-14H2,1-3H3
• InChIKey: PCGROZMGWXREOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6921946
• LogD (pH = 7.4): 0.9016925
• Log P: 2.508212
• 摩尔折射率: 109.6045 cm^3
• 极化性: 41.287045 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6