3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 523839
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(C(=O)N2CCC(CCC(=O)N3CCCC3)CC2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)N1CCC(CC1)CCC(=O)N1CCCC1
• InChI: InChI=1S/C21H28N2O4/c24-20(22-11-3-4-12-22)8-7-16-9-13-23(14-10-16)21(25)19-15-26-17-5-1-2-6-18(17)27-19/h1-2,5-6,16,19H,3-4,7-15H2
• InChIKey: QNSBYCLPWKNJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.689617
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5692149
• LogD (pH = 7.4): 1.569213
• Log P: 1.5692152
• 摩尔折射率: 101.1755 cm^3
• 极化性: 39.554573 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.29
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4