methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 585761
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc(O)ccc1)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccc(c1)O
• InChI: InChI=1S/C18H28N2O3/c1-19(2)17-9-10-20(12-14-5-4-6-16(21)11-14)13-15(17)7-8-18(22)23-3/h4-6,11,15,17,21H,7-10,12-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: CYCPPWMTDAHTSE-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(dimethylamino)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-4-(dimethylamino)-1-(3-hydroxybenzyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 9.364293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.986863
• LogD (pH = 7.4): -1.0204793
• Log P: 0.76228476
• 摩尔折射率: 92.0856 cm^3
• 极化性: 36.115993 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5