N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-amine

• ChemBase编号: 857325
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: N1(C(=O)c2cc(OCC=C)ccc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H26N2O4/c1-2-11-27-20-7-3-5-17(14-20)23(26)25-10-4-6-19(16-25)24-18-8-9-21-22(15-18)29-13-12-28-21/h2-3,5,7-9,14-15,19,24H,1,4,6,10-13,16H2
• InChIKey: JSANVVNCBULUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(prop-2-en-1-yloxy)benzoyl]piperidin-3-amine
• 别名: 1-[3-(allyloxy)benzoyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9247866
• LogD (pH = 7.4): 3.0953376
• Log P: 3.098013
• 摩尔折射率: 113.0071 cm^3
• 极化性: 42.641712 Å^3
• 极化表面积: 60.03 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: 4
• 质子供体: 1
• Log P: 4.05
• LOG S: -5.2
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6