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

• ChemBase编号: 863527
• 分子式: C21H23N5OS
• 平均质量: 393.50522
• 单一同位素质量: 393.16233138
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3ncccc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H23N5OS/c1-15-24-25-21(28-15)17-5-4-7-18(13-17)23-20(27)16-8-11-26(12-9-16)14-19-6-2-3-10-22-19/h2-7,10,13,16H,8-9,11-12,14H2,1H3,(H,23,27)
• InChIKey: XFLFHDZOYFAVBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21474077
• LogD (pH = 7.4): 1.852864
• Log P: 2.2087357
• 摩尔折射率: 123.4543 cm^3
• 极化性: 42.854294 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.86
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5