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

• ChemBase编号: 781659
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: C(=O)(C1CCN(CC(COc2ccc(cc2)CNCc2cnccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCc1cccnc1)O
• InChI: InChI=1S/C23H31N3O4/c1-29-23(28)20-8-11-26(12-9-20)16-21(27)17-30-22-6-4-18(5-7-22)13-25-15-19-3-2-10-24-14-19/h2-7,10,14,20-21,25,27H,8-9,11-13,15-17H2,1H3
• InChIKey: SBUQZSIYSHYMBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079077
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7405937
• LogD (pH = 7.4): -0.34667397
• Log P: 1.4880383
• 摩尔折射率: 115.3575 cm^3
• 极化性: 45.501022 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: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.98
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 10