1-(2-hydroxyethyl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}piperidine-3-carboxamide

• ChemBase编号: 394563
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c1(sc(nn1)CCOc1cc(ccc1)C)NC(=O)C1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)C(=O)Nc1nnc(s1)CCOc1cccc(c1)C
• InChI: InChI=1S/C19H26N4O3S/c1-14-4-2-6-16(12-14)26-11-7-17-21-22-19(27-17)20-18(25)15-5-3-8-23(13-15)9-10-24/h2,4,6,12,15,24H,3,5,7-11,13H2,1H3,(H,20,22,25)
• InChIKey: MFLVKNJIVQGXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}piperidine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-{5-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-yl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.391168
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4548488
• LogD (pH = 7.4): 1.3089421
• Log P: 2.013086
• 摩尔折射率: 107.7335 cm^3
• 极化性: 40.280216 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.29
• LOG S: -4.0
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 8