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

• ChemBase编号: 375976
• 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(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc2c1CCC2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O2/c1-26-17-7-5-16(6-8-17)13-21(14-25)9-11-24(12-10-21)20-18-3-2-4-19(18)22-15-23-20/h5-8,15,25H,2-4,9-14H2,1H3
• InChIKey: JFRHSIAAYTUNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8877301
• LogD (pH = 7.4): 3.2051194
• Log P: 3.211201
• 摩尔折射率: 104.0214 cm^3
• 极化性: 39.1291 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 3.07
• LOG S: -4.4
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5