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

• ChemBase编号: 341772
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)Cc1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-2-24(14-17-7-9-23-10-8-17)19-4-3-11-25(15-19)22(26)13-18-5-6-20-21(12-18)28-16-27-20/h5-10,12,19H,2-4,11,13-16H2,1H3
• InChIKey: YCIFTOFJUGHTFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}ethanone
• 别名: 1-(1,3-benzodioxol-5-ylacetyl)-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.66527414
• LogD (pH = 7.4): 1.0843645
• Log P: 2.2224548
• 摩尔折射率: 107.1827 cm^3
• 极化性: 41.902287 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.75
• LOG S: -1.54
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5