(1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol

• ChemBase编号: 346030
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(N2CC(CO)(CCOc3ccccc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1CCC2)CCOc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-15-21(11-13-26-17-6-2-1-3-7-17)10-5-12-24(14-21)20-18-8-4-9-19(18)22-16-23-20/h1-3,6-7,16,25H,4-5,8-15H2
• InChIKey: OWVQFZBATXTPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• IUPAC传统名: (1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-phenoxyethyl)piperidin-3-yl)methanol
• 别名: [1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-(2-phenoxyethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9677267
• LogD (pH = 7.4): 3.2824407
• Log P: 3.2884486
• 摩尔折射率: 103.4978 cm^3
• 极化性: 39.20817 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.066527

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.45
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6