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

• ChemBase编号: 584527
• 分子式: C20H33N5
• 平均质量: 343.50952
• 单一同位素质量: 343.27359608
• SMILES: c1(ncc(CN2CC(CN3CCCCC3)CCC2)cn1)N1CCCC1
• Canonical SMILES: C1CCN(CC1)CC1CCCN(C1)Cc1cnc(nc1)N1CCCC1
• InChI: InChI=1S/C20H33N5/c1-2-8-23(9-3-1)15-18-7-6-10-24(16-18)17-19-13-21-20(22-14-19)25-11-4-5-12-25/h13-14,18H,1-12,15-17H2
• InChIKey: SEUUOJBAQYKDNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0858948
• LogD (pH = 7.4): -0.26614943
• Log P: 2.5630894
• 摩尔折射率: 105.4929 cm^3
• 极化性: 40.014214 Å^3
• 极化表面积: 35.5 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: 2.87
• LOG S: -3.15
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5