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

• ChemBase编号: 657728
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c2c(ncn1)CCC2)N1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)c1ncnc2c1CCC2
• InChI: InChI=1S/C21H27N3O2/c25-15-21(11-14-26-17-5-2-1-3-6-17)9-12-24(13-10-21)20-18-7-4-8-19(18)22-16-23-20/h1-3,5-6,16,25H,4,7-15H2
• InChIKey: HBNOUOLKWRPUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1325412
• 摩尔折射率: 103.6518 cm^3
• 极化性: 39.208183 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: 15.101735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.809069
• LogD (pH = 7.4): 3.1264596

Provided by Chembridge

• Log P: 3.08
• LOG S: -4.41
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1