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

• ChemBase编号: 622824
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC3COCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-22-23-20(27-14)17-3-2-4-18(11-17)21-19(25)16-5-8-24(9-6-16)12-15-7-10-26-13-15/h2-4,11,15-16H,5-10,12-13H2,1H3,(H,21,25)
• InChIKey: QFBVJIBAMPWETD-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-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(oxolan-3-ylmethyl)piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.786202
• LogD (pH = 7.4): -0.65504074
• Log P: 1.639238
• 摩尔折射率: 120.1145 cm^3
• 极化性: 41.49762 Å^3
• 极化表面积: 67.35 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: 0.82
• LOG S: -4.2
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5