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

• ChemBase编号: 614914
• 分子式: C22H23ClN4OS
• 平均质量: 426.96222
• 单一同位素质量: 426.12811006
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3cc(Cl)ccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1cccc(c1)Cl)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H23ClN4OS/c1-15-25-26-22(29-15)18-5-3-7-20(13-18)24-21(28)17-8-10-27(11-9-17)14-16-4-2-6-19(23)12-16/h2-7,12-13,17H,8-11,14H2,1H3,(H,24,28)
• InChIKey: OXOTXHPXGXQSAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4920595
• LogD (pH = 7.4): 3.2550082
• Log P: 3.9489808
• 摩尔折射率: 130.9382 cm^3
• 极化性: 45.6164 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.67
• LOG S: -6.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5