2-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 418920
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N(Cc1cc(OCCO)ccc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cccc(c1)OCCO)Cc1ccncc1
• InChI: InChI=1S/C24H35N3O3/c1-29-15-13-26-11-7-22(8-12-26)19-27(18-21-5-9-25-10-6-21)20-23-3-2-4-24(17-23)30-16-14-28/h2-6,9-10,17,22,28H,7-8,11-16,18-20H2,1H3
• InChIKey: DKVDWMKOOMFCBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{3-[({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(pyridin-4-ylmethyl)amino)methyl]phenoxy}ethanol
• 别名: 2-(3-{[{[1-(2-methoxyethyl)-4-piperidinyl]methyl}(4-pyridinylmethyl)amino]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102174
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4163103
• LogD (pH = 7.4): -1.2653781
• Log P: 2.0141013
• 摩尔折射率: 121.1245 cm^3
• 极化性: 47.27388 Å^3
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -1.45
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 11