1-({3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 669296
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(sc(nn1)CC)NC(=O)c1cc(CN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)c1cccc(c1)CN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C18H23N5O2S/c1-2-15-21-22-18(26-15)20-17(25)13-6-3-5-12(9-13)10-23-8-4-7-14(11-23)16(19)24/h3,5-6,9,14H,2,4,7-8,10-11H2,1H3,(H2,19,24)(H,20,22,25)
• InChIKey: XQGJRTLJOVEVGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({3-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-(3-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}benzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.666213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0034158
• LogD (pH = 7.4): 0.7681419
• Log P: 1.7114996
• 摩尔折射率: 104.0564 cm^3
• 极化性: 38.393654 Å^3
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.56
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 6