1-(cyclopent-1-ene-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine

• ChemBase编号: 860417
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: N1(C(=O)C2=CCCC2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O3/c22-19(14-4-1-2-5-14)21-9-3-6-16(13-21)20-15-7-8-17-18(12-15)24-11-10-23-17/h4,7-8,12,16,20H,1-3,5-6,9-11,13H2
• InChIKey: UQRBFYZQQZUHGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperidin-3-amine
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.034547
• LogD (pH = 7.4): 2.1872392
• Log P: 2.1895812
• 摩尔折射率: 94.1878 cm^3
• 极化性: 35.54561 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.58
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3