2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyrimidine

• ChemBase编号: 645613
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: C(=O)(C1CN(C2CCN(Cc3ncccn3)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1ncccn1
• InChI: InChI=1S/C20H31N5O/c26-20(24-10-1-2-11-24)17-5-3-12-25(15-17)18-6-13-23(14-7-18)16-19-21-8-4-9-22-19/h4,8-9,17-18H,1-3,5-7,10-16H2
• InChIKey: NYONNRAWACDJIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyrimidine
• IUPAC传统名: 2-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyrimidine
• 别名: 1'-(pyrimidin-2-ylmethyl)-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8951151
• LogD (pH = 7.4): -1.8048439
• Log P: 0.7375248
• 摩尔折射率: 103.6113 cm^3
• 极化性: 40.077053 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.9
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4