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

• ChemBase编号: 758540
• 分子式: C24H26N4O2S
• 平均质量: 434.55384
• 单一同位素质量: 434.17764709
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3cc4c(OCC4)cc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C24H26N4O2S/c1-16-26-27-24(31-16)20-3-2-4-21(14-20)25-23(29)18-7-10-28(11-8-18)15-17-5-6-22-19(13-17)9-12-30-22/h2-6,13-14,18H,7-12,15H2,1H3,(H,25,29)
• InChIKey: UQKWOSWZAGJPSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33597377
• LogD (pH = 7.4): 2.0837958
• Log P: 3.2271535
• 摩尔折射率: 135.9062 cm^3
• 极化性: 47.30422 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: 3.02
• LOG S: -5.66
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5