5-propyl-2-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyrimidine

• ChemBase编号: 722150
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: c1(N2CC(C3CCN(Cc4cnccc4)CC3)CC2)ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H31N5/c1-2-4-18-14-24-22(25-15-18)27-12-8-21(17-27)20-6-10-26(11-7-20)16-19-5-3-9-23-13-19/h3,5,9,13-15,20-21H,2,4,6-8,10-12,16-17H2,1H3
• InChIKey: BPDQELHGCFIABJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52775806
• LogD (pH = 7.4): 2.2580671
• Log P: 3.4913864
• 摩尔折射率: 111.4829 cm^3
• 极化性: 42.313103 Å^3
• 极化表面积: 45.15 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: 3.65
• LOG S: -4.57
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4