3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 624911
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C(=O)CCC2CN(Cc3cc4c(OCC4)cc3)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C26H34N4O2/c31-26(30-15-13-29(14-16-30)25-5-1-2-11-27-25)9-7-21-4-3-12-28(19-21)20-22-6-8-24-23(18-22)10-17-32-24/h1-2,5-6,8,11,18,21H,3-4,7,9-10,12-17,19-20H2
• InChIKey: APOAINWQWNIOEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.58510715
• LogD (pH = 7.4): 1.9321823
• Log P: 3.3365288
• 摩尔折射率: 128.1753 cm^3
• 极化性: 48.931488 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -4.38
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6