3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 598289
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(CCC(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H28N2O4/c24-20(22-9-1-2-10-22)8-5-16-4-3-11-23(15-16)21(25)17-6-7-18-19(14-17)27-13-12-26-18/h6-7,14,16H,1-5,8-13,15H2
• InChIKey: NJFUEOXDLVKLKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6148118
• LogD (pH = 7.4): 1.6148123
• Log P: 1.6148123
• 摩尔折射率: 102.5248 cm^3
• 极化性: 39.339897 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: 1.21
• LOG S: -2.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4