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

• ChemBase编号: 485672
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: n1c(sc2c1CCCC2)C(NC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC(c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H27N3O2S/c1-14(20-22-17-6-2-3-7-18(17)26-20)21-19(24)15-8-10-23(11-9-15)13-16-5-4-12-25-16/h4-5,12,14-15H,2-3,6-11,13H2,1H3,(H,21,24)
• InChIKey: HJQPHKANOYGZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.94094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21680422
• LogD (pH = 7.4): 1.9880104
• Log P: 2.9485395
• 摩尔折射率: 102.7308 cm^3
• 极化性: 39.627323 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: 2.2
• LOG S: -3.8
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5