1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 659001
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: N1(C2CN(Cc3cc4c(OCCO4)cc3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H33N3O3/c1-29-23-7-5-21(6-8-23)27-11-13-28(14-12-27)22-3-2-10-26(19-22)18-20-4-9-24-25(17-20)31-16-15-30-24/h4-9,17,22H,2-3,10-16,18-19H2,1H3
• InChIKey: WMEHIIXJQOAAJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.32357642
• LogD (pH = 7.4): 2.1016462
• Log P: 3.4925528
• 摩尔折射率: 123.8002 cm^3
• 极化性: 47.897423 Å^3
• 极化表面积: 37.41 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: 3.71
• LOG S: -2.64
• 极化表面积: 37.41 Å^2
• 可自由旋转的化学键: 4