methyl 1-[2-hydroxy-3-(3-{[(pyridin-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 533843
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCc3cnccc3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNCc1cccnc1)O
• InChI: InChI=1S/C23H31N3O4/c1-29-23(28)20-7-10-26(11-8-20)16-21(27)17-30-22-6-2-4-18(12-22)13-25-15-19-5-3-9-24-14-19/h2-6,9,12,14,20-21,25,27H,7-8,10-11,13,15-17H2,1H3
• InChIKey: ASLJZVXOYKQVGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(3-{[(pyridin-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-hydroxy-3-(3-{[(pyridin-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(3-{[(3-pyridinylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079076
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6971962
• LogD (pH = 7.4): -0.28355005
• Log P: 1.4880383
• 摩尔折射率: 115.3575 cm^3
• 极化性: 45.501053 Å^3
• 极化表面积: 83.92 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: 2
• Log P: 0.29
• LOG S: -2.99
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 10