1-{2-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol

• ChemBase编号: 785004
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(N2CCC(Oc3cc(ccc3)C)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-15-3-2-4-18(13-15)26-17-7-11-23(12-8-17)20-21-9-5-19(22-20)24-10-6-16(25)14-24/h2-5,9,13,16-17,25H,6-8,10-12,14H2,1H3
• InChIKey: VQOTWZDNRNVRHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• IUPAC传统名: 1-{2-[4-(3-methylphenoxy)piperidin-1-yl]pyrimidin-4-yl}pyrrolidin-3-ol
• 别名: 1-{2-[4-(3-methylphenoxy)-1-piperidinyl]-4-pyrimidinyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.829905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8119097
• LogD (pH = 7.4): 2.8480961
• Log P: 2.962799
• 摩尔折射率: 103.7233 cm^3
• 极化性: 38.586838 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.33
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4