4-[2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 435420
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(Cc2nc(ncc2)C(C)C)C(CCc2ccc(cc2)O)CCCC1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C21H29N3O/c1-16(2)21-22-13-12-18(23-21)15-24-14-4-3-5-19(24)9-6-17-7-10-20(25)11-8-17/h7-8,10-13,16,19,25H,3-6,9,14-15H2,1-2H3
• InChIKey: PCTPXAJQJWXGPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 4-(2-{1-[(2-isopropylpyrimidin-4-yl)methyl]piperidin-2-yl}ethyl)phenol
• 别名: 4-(2-{1-[(2-isopropyl-4-pyrimidinyl)methyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 10.302894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3079515
• LogD (pH = 7.4): 4.0878515
• Log P: 4.8283978
• 摩尔折射率: 102.3303 cm^3
• 极化性: 39.650425 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -2.77
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6