1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 776841
• 分子式: C18H28N4
• 平均质量: 300.44172
• 单一同位素质量: 300.23139692
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H28N4/c1-14(21-9-2-3-10-21)15-7-11-22(12-8-15)18-16-5-4-6-17(16)19-13-20-18/h13-15H,2-12H2,1H3
• InChIKey: DKOUUCVGNFDUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 4-{4-[1-(1-pyrrolidinyl)ethyl]-1-piperidinyl}-6,7-dihydro-5H-cyclopenta[d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8572704
• LogD (pH = 7.4): -0.14247316
• Log P: 2.9436178
• 摩尔折射率: 92.1507 cm^3
• 极化性: 34.643303 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.84
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3