1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 369087
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCc2ccncc2)CC(Cc2cc3c(OCO3)cc2)(CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)Cc1ccc2c(c1)OCO2)CCc1ccncc1
• InChI: InChI=1S/C22H26N2O3/c1-22(14-18-3-5-19-20(13-18)27-16-26-19)9-2-12-24(15-22)21(25)6-4-17-7-10-23-11-8-17/h3,5,7-8,10-11,13H,2,4,6,9,12,14-16H2,1H3
• InChIKey: OAXOZADPSVWHTJ-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]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 4-{3-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-oxopropyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1566799
• LogD (pH = 7.4): 3.2715049
• Log P: 3.2732458
• 摩尔折射率: 102.8999 cm^3
• 极化性: 40.37816 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 3.84
• LOG S: -4.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5