N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 837694
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: n1c(sc2c1CCCC2)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nc2c(s1)CCCC2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C24H27N3O2S/c28-24(25-19-11-9-17(10-12-19)21-7-4-14-29-21)18-5-3-13-27(15-18)16-23-26-20-6-1-2-8-22(20)30-23/h4,7,9-12,14,18H,1-3,5-6,8,13,15-16H2,(H,25,28)
• InChIKey: LLIRLWQHYZEYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2739248
• LogD (pH = 7.4): 3.9852667
• Log P: 4.4760036
• 摩尔折射率: 120.1649 cm^3
• 极化性: 46.868225 Å^3
• 极化表面积: 58.37 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: 5.0
• LOG S: -5.89
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5