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

• ChemBase编号: 674345
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H27N3O2S/c24-20(15-8-11-23(12-9-15)14-16-4-3-13-25-16)21-10-7-19-22-17-5-1-2-6-18(17)26-19/h3-4,13,15H,1-2,5-12,14H2,(H,21,24)
• InChIKey: FELAEOXQWGJZQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.223915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.11539384
• LogD (pH = 7.4): 1.6562543
• Log P: 2.616788
• 摩尔折射率: 102.9363 cm^3
• 极化性: 39.627136 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.5
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6