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

• ChemBase编号: 336902
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2cc3c(OCC3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C24H25N3O2S/c28-24(26-21-3-1-2-19(13-21)22-15-30-16-25-22)18-6-9-27(10-7-18)14-17-4-5-23-20(12-17)8-11-29-23/h1-5,12-13,15-16,18H,6-11,14H2,(H,26,28)
• InChIKey: QNPMREHAPMGWSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1024489
• LogD (pH = 7.4): 2.8497725
• Log P: 3.9961407
• 摩尔折射率: 121.0053 cm^3
• 极化性: 47.082417 Å^3
• 极化表面积: 54.46 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: 3.68
• LOG S: -5.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5