[2-(propan-2-yloxy)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl]methanol

• ChemBase编号: 648730
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(CC(N2CCCC2)CCC1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H32N2O2/c1-16(2)24-20-8-7-17(12-18(20)15-23)13-21-9-5-6-19(14-21)22-10-3-4-11-22/h7-8,12,16,19,23H,3-6,9-11,13-15H2,1-2H3
• InChIKey: GBIHCQUMMRTGLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(propan-2-yloxy)-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl]methanol
• IUPAC传统名: (2-isopropoxy-5-{[3-(pyrrolidin-1-yl)piperidin-1-yl]methyl}phenyl)methanol
• 别名: (2-isopropoxy-5-{[3-(1-pyrrolidinyl)-1-piperidinyl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.671683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0123941
• LogD (pH = 7.4): 0.07718366
• Log P: 2.653011
• 摩尔折射率: 99.8185 cm^3
• 极化性: 39.00266 Å^3
• 极化表面积: 35.94 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: 2.92
• LOG S: -2.39
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5