1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-phenylpiperazine

• ChemBase编号: 362910
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C2CN(Cc3cc4c(OCC4)cc3)CCC2)CCN(CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C24H31N3O/c1-2-5-22(6-3-1)26-12-14-27(15-13-26)23-7-4-11-25(19-23)18-20-8-9-24-21(17-20)10-16-28-24/h1-3,5-6,8-9,17,23H,4,7,10-16,18-19H2
• InChIKey: ABSGIMMRKBUYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-phenylpiperazine
• 别名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6392947
• LogD (pH = 7.4): 2.3828127
• Log P: 4.0193086
• 摩尔折射率: 116.1524 cm^3
• 极化性: 44.65815 Å^3
• 极化表面积: 18.95 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: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.21
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 4