1-[4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 708041
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(scc(c1)CN1CC(Nc2cc3c(OCO3)cc2)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H22N2O3S/c1-13(22)19-7-14(11-25-19)9-21-6-2-3-16(10-21)20-15-4-5-17-18(8-15)24-12-23-17/h4-5,7-8,11,16,20H,2-3,6,9-10,12H2,1H3
• InChIKey: ROHCQJCYXJHQHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0102853
• LogD (pH = 7.4): 2.5212162
• Log P: 2.7484684
• 摩尔折射率: 99.1543 cm^3
• 极化性: 37.78446 Å^3
• 极化表面积: 50.8 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: 3.09
• LOG S: -3.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5