methyl 1-(2-hydroxy-3-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate

• ChemBase编号: 576215
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN3CC=C(CC3)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCC(=CC1)C)O
• InChI: InChI=1S/C23H34N2O4/c1-18-6-10-24(11-7-18)15-19-4-3-5-22(14-19)29-17-21(26)16-25-12-8-20(9-13-25)23(27)28-2/h3-6,14,20-21,26H,7-13,15-17H2,1-2H3
• InChIKey: LCIPKSQTXOZUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-hydroxy-3-{3-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-hydroxy-3-{3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate
• 别名: methyl 1-(2-hydroxy-3-{3-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]phenoxy}propyl)piperidine-4-carboxylate

理论计算性质

JChem

• Acid pKa: 14.079076
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.90618
• LogD (pH = 7.4): 0.59895855
• Log P: 2.251999
• 摩尔折射率: 115.5831 cm^3
• 极化性: 45.045536 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.94
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9