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

• ChemBase编号: 394821
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc(c(cc1)O)OC)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C19H30N2O4/c1-20(2)16-9-10-21(13-15(16)6-8-19(23)25-4)12-14-5-7-17(22)18(11-14)24-3/h5,7,11,15-16,22H,6,8-10,12-13H2,1-4H3/t15-,16+/m0/s1
• InChIKey: FRAJNVOPJOBCMK-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.7726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.118427
• LogD (pH = 7.4): -1.2282792
• Log P: 0.86772484
• 摩尔折射率: 98.5488 cm^3
• 极化性: 38.63735 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.63
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5