4-[3-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)propyl]phenol

• ChemBase编号: 660904
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: n1c(N2CCC(CC2)NCCCc2ccc(cc2)O)cc(nc1C(C)C)C
• Canonical SMILES: Oc1ccc(cc1)CCCNC1CCN(CC1)c1cc(C)nc(n1)C(C)C
• InChI: InChI=1S/C22H32N4O/c1-16(2)22-24-17(3)15-21(25-22)26-13-10-19(11-14-26)23-12-4-5-18-6-8-20(27)9-7-18/h6-9,15-16,19,23,27H,4-5,10-14H2,1-3H3
• InChIKey: ORIROQLAXINEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-({1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}amino)propyl]phenol
• IUPAC传统名: 4-(3-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}propyl)phenol
• 别名: 4-(3-{[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]amino}propyl)phenol

理论计算性质

JChem

• Acid pKa: 9.981818
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.017531198
• LogD (pH = 7.4): 1.697605
• Log P: 3.8891459
• 摩尔折射率: 111.9876 cm^3
• 极化性: 42.544178 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.7
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 7