1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-phenylethyl)piperidine-3-carboxylic acid

• ChemBase编号: 538456
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(N2CC(C(=O)O)(CCc3ccccc3)CCC2)c2c(ncn1)CCC2
• Canonical SMILES: OC(=O)C1(CCCN(C1)c1ncnc2c1CCC2)CCc1ccccc1
• InChI: InChI=1S/C21H25N3O2/c25-20(26)21(12-10-16-6-2-1-3-7-16)11-5-13-24(14-21)19-17-8-4-9-18(17)22-15-23-19/h1-3,6-7,15H,4-5,8-14H2,(H,25,26)
• InChIKey: DORHDFMSSFFAPQ-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-phenylethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-3-(2-phenylethyl)piperidine-3-carboxylic acid
• 别名: 1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-(2-phenylethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1590257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.849396
• LogD (pH = 7.4): 1.4372363
• Log P: 2.9847617
• 摩尔折射率: 101.9477 cm^3
• 极化性: 38.42242 Å^3
• 极化表面积: 66.32 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: 3.74
• LOG S: -4.56
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5