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

• ChemBase编号: 372224
• 分子式: C24H25N3O2S
• 平均质量: 419.5392
• 单一同位素质量: 419.16674806
• SMILES: C(=O)(C1CN(Cc2cc3c(OCC3)cc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccc2c(c1)CCO2)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C24H25N3O2S/c28-24(26-21-6-4-18(5-7-21)22-15-30-16-25-22)20-2-1-10-27(14-20)13-17-3-8-23-19(12-17)9-11-29-23/h3-8,12,15-16,20H,1-2,9-11,13-14H2,(H,26,28)
• InChIKey: PNYSUHKMRKDTLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1265545
• LogD (pH = 7.4): 2.8319316
• Log P: 4.152048
• 摩尔折射率: 120.8513 cm^3
• 极化性: 47.08082 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: 4.48
• LOG S: -5.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5