1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 843128
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C(=O)(c1c(OC2CCN(Cc3cc4c(OCCO4)cc3)CC2)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccc2c(c1)OCCO2)N1CCCC1
• InChI: InChI=1S/C25H30N2O4/c28-25(27-11-3-4-12-27)21-5-1-2-6-22(21)31-20-9-13-26(14-10-20)18-19-7-8-23-24(17-19)30-16-15-29-23/h1-2,5-8,17,20H,3-4,9-16,18H2
• InChIKey: JTZJOXZATSSKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(pyrrolidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[2-(1-pyrrolidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5451572
• LogD (pH = 7.4): 2.2664378
• Log P: 2.7837763
• 摩尔折射率: 119.9551 cm^3
• 极化性: 46.22115 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.97
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5