1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 483338
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O3/c1-23(12-18-6-7-20-21(11-18)29-17-28-20)8-4-10-26(16-23)22(27)15-25(2)14-19-5-3-9-24-13-19/h3,5-7,9,11,13H,4,8,10,12,14-17H2,1-2H3
• InChIKey: RZWCNOCXVGTSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 2-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-N-methyl-2-oxo-N-(pyridin-3-ylmethyl)ethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3528093
• LogD (pH = 7.4): 2.5253038
• Log P: 2.610309
• 摩尔折射率: 111.6186 cm^3
• 极化性: 43.745033 Å^3
• 极化表面积: 54.9 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.59
• 极化表面积: 54.9 Å^2