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

• ChemBase编号: 630960
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(c2c(OC)cccc2)CCN(C2CN(Cc3cc4c(OCC4)cc3)CCC2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H33N3O2/c1-29-25-7-3-2-6-23(25)28-14-12-27(13-15-28)22-5-4-11-26(19-22)18-20-8-9-24-21(17-20)10-16-30-24/h2-3,6-9,17,22H,4-5,10-16,18-19H2,1H3
• InChIKey: BUTOPUCPVGTAQO-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-(2-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-4-(2-methoxyphenyl)piperazine
• 别名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5922266
• LogD (pH = 7.4): 2.3162546
• Log P: 3.8616374
• 摩尔折射率: 122.6156 cm^3
• 极化性: 47.155987 Å^3
• 极化表面积: 28.18 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: 4
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.06
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 4