1-[3-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol

• ChemBase编号: 651582
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(COc2cc(CN(Cc3ccncc3)CC)ccc2)O)CCC(CC1)O
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H33N3O3/c1-2-25(15-19-6-10-24-11-7-19)16-20-4-3-5-23(14-20)29-18-22(28)17-26-12-8-21(27)9-13-26/h3-7,10-11,14,21-22,27-28H,2,8-9,12-13,15-18H2,1H3
• InChIKey: NHEUFEXDVMWRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol
• IUPAC传统名: 1-[3-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}phenoxy)-2-hydroxypropyl]piperidin-4-ol
• 别名: 1-[3-(3-{[ethyl(4-pyridinylmethyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.0459
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0953164
• LogD (pH = 7.4): -0.5503578
• Log P: 1.3269491
• 摩尔折射率: 115.9741 cm^3
• 极化性: 45.357166 Å^3
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -1.84
• 极化表面积: 69.06 Å^2
• 可自由旋转的化学键: 9