1-[2-(diethylamino)acetyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 792298
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)CN(CC)CC)CC2)ccc1
• Canonical SMILES: CCN(CC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C)CC
• InChI: InChI=1S/C21H29N5O2S/c1-4-25(5-2)14-19(27)26-11-9-16(10-12-26)20(28)22-18-8-6-7-17(13-18)21-24-23-15(3)29-21/h6-8,13,16H,4-5,9-12,14H2,1-3H3,(H,22,28)
• InChIKey: VGPAIYMGJIMZSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(diethylamino)acetyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-[2-(diethylamino)acetyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(N,N-diethylglycyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.058727
• LogD (pH = 7.4): 0.7098642
• Log P: 1.4524719
• 摩尔折射率: 128.7182 cm^3
• 极化性: 44.58689 Å^3
• 极化表面积: 78.43 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: 1
• Log P: 1.54
• LOG S: -3.98
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4