2,6-dimethoxy-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol

• ChemBase编号: 396234
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: c1(c(cc(cc1OC)CN(Cc1ccncc1)CC1CCN(CC1)CCOC)OC)O
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cc(OC)c(c(c1)OC)O)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O4/c1-29-13-12-26-10-6-20(7-11-26)17-27(16-19-4-8-25-9-5-19)18-21-14-22(30-2)24(28)23(15-21)31-3/h4-5,8-9,14-15,20,28H,6-7,10-13,16-18H2,1-3H3
• InChIKey: UROZYYTVFRMQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• IUPAC传统名: 2,6-dimethoxy-4-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenol
• 别名: 2,6-dimethoxy-4-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.653889
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.0052314
• LogD (pH = 7.4): -0.7491686
• Log P: 1.5155215
• 摩尔折射率: 123.2763 cm^3
• 极化性: 47.93248 Å^3
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.38
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 8