2-{4-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyrrolidin-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 665188
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(N2CCC(C3CN(Cc4cc5c(OCC5)cc4)CC3)CC2)ncccn1
• Canonical SMILES: c1cnc(nc1)N1CCC(CC1)C1CCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H28N4O/c1-8-23-22(24-9-1)26-11-5-18(6-12-26)20-4-10-25(16-20)15-17-2-3-21-19(14-17)7-13-27-21/h1-3,8-9,14,18,20H,4-7,10-13,15-16H2
• InChIKey: NCOVTTYFMQIFJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2097759
• LogD (pH = 7.4): 1.0416754
• Log P: 3.1887174
• 摩尔折射率: 109.1694 cm^3
• 极化性: 41.308838 Å^3
• 极化表面积: 41.49 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: 3.65
• LOG S: -4.64
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4