{3-[(3-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol

• ChemBase编号: 842601
• 分子式: C19H21ClN4O
• 平均质量: 356.84924
• 单一同位素质量: 356.14038899
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Cc2cc(Cl)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1cc[nH]2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H21ClN4O/c20-15-4-1-3-14(9-15)10-19(12-25)6-2-8-24(11-19)18-16-5-7-21-17(16)22-13-23-18/h1,3-5,7,9,13,25H,2,6,8,10-12H2,(H,21,22,23)
• InChIKey: WJRFSHUJFQCIBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-3-yl}methanol
• 别名: [3-(3-chlorobenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.548999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2147174
• LogD (pH = 7.4): 3.5195575
• Log P: 3.7134469
• 摩尔折射率: 100.7907 cm^3
• 极化性: 38.37994 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.49
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 4