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

• ChemBase编号: 400334
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C2CN(Cc3cc4c(OCCO4)cc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H31N3O2/c1-2-5-21(6-3-1)26-11-13-27(14-12-26)22-7-4-10-25(19-22)18-20-8-9-23-24(17-20)29-16-15-28-23/h1-3,5-6,8-9,17,22H,4,7,10-16,18-19H2
• InChIKey: FRHDJERVPYBVRP-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-phenylpiperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
• 别名: 1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-piperidinyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45229605
• LogD (pH = 7.4): 2.2212381
• Log P: 3.650224
• 摩尔折射率: 117.337 cm^3
• 极化性: 45.391994 Å^3
• 极化表面积: 28.18 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: 3.83
• LOG S: -2.86
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4