1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 738172
• 分子式: C24H35N3O4
• 平均质量: 429.5524
• 单一同位素质量: 429.26275662
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2ncccc2C)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCCc2ncccc2C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H35N3O4/c1-18-4-3-10-26-22(18)7-11-25-15-19-5-6-23(24(14-19)30-2)31-17-21(29)16-27-12-8-20(28)9-13-27/h3-6,10,14,20-21,25,28-29H,7-9,11-13,15-17H2,1-2H3
• InChIKey: KXMFLKXKNAHLCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[2-methoxy-4-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045736
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.5397296
• LogD (pH = 7.4): -1.5114766
• Log P: 1.261328
• 摩尔折射率: 121.6124 cm^3
• 极化性: 47.723595 Å^3
• 极化表面积: 87.08 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: 3
• Log P: 0.61
• LOG S: -2.71
• 极化表面积: 87.08 Å^2
• 可自由旋转的化学键: 10