(2,4,6-trimethyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol

• ChemBase编号: 486961
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: c1(c(c(c(cc1C)C)CO)C)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: OCc1c(C)cc(c(c1C)CN(Cc1ccccn1)CC1CCCO1)C
• InChI: InChI=1S/C22H30N2O2/c1-16-11-17(2)22(15-25)18(3)21(16)14-24(13-20-8-6-10-26-20)12-19-7-4-5-9-23-19/h4-5,7,9,11,20,25H,6,8,10,12-15H2,1-3H3
• InChIKey: IOYWPOYGLYUHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4,6-trimethyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• IUPAC传统名: (2,4,6-trimethyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}phenyl)methanol
• 别名: (2,4,6-trimethyl-3-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8573289
• LogD (pH = 7.4): 3.4221046
• Log P: 3.6944187
• 摩尔折射率: 106.7284 cm^3
• 极化性: 41.16007 Å^3
• 极化表面积: 45.59 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: 1
• Log P: 3.19
• LOG S: -2.2
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 7