N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 768712
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(c1cc2c(OCCO2)cc1)NC1CN(Cc2sccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCCO2)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H22N2O3S/c22-19(14-5-6-17-18(11-14)24-9-8-23-17)20-15-3-1-7-21(12-15)13-16-4-2-10-25-16/h2,4-6,10-11,15H,1,3,7-9,12-13H2,(H,20,22)
• InChIKey: VWAMUDLYDSEMLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-[1-(2-thienylmethyl)piperidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.78005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30573532
• LogD (pH = 7.4): 2.0568514
• Log P: 2.6822584
• 摩尔折射率: 97.7233 cm^3
• 极化性: 37.57442 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.78
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4