N-({6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 757660
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(c2ncc(CNC(=O)C)cc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: CC(=O)NCc1ccc(nc1)N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H27N3O3/c1-16(26)23-12-18-5-7-21(24-13-18)25-9-3-8-22(2,14-25)11-17-4-6-19-20(10-17)28-15-27-19/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3,(H,23,26)
• InChIKey: HXUJGQWTSNKZMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({6-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N-({6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.615613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5468605
• LogD (pH = 7.4): 3.1766913
• Log P: 3.1976357
• 摩尔折射率: 108.035 cm^3
• 极化性: 41.442314 Å^3
• 极化表面积: 63.69 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: 2.93
• LOG S: -5.95
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5