methyl 3-[(3S,4R)-1-[(2-hydroxyphenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]propanoate

• ChemBase编号: 439136
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C[C@@H]([C@H](N2CCCC2)CC1)CCC(=O)OC)Cc1c(O)cccc1
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1ccccc1O
• InChI: InChI=1S/C20H30N2O3/c1-25-20(24)9-8-16-14-21(15-17-6-2-3-7-19(17)23)13-10-18(16)22-11-4-5-12-22/h2-3,6-7,16,18,23H,4-5,8-15H2,1H3/t16-,18+/m0/s1
• InChIKey: NRBSXRYIKUVZJF-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-hydroxyphenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-hydroxyphenyl)methyl]-4-(pyrrolidin-1-yl)piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(2-hydroxybenzyl)-4-(1-pyrrolidinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• Acid pKa: 7.6975822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5098813
• LogD (pH = 7.4): -0.80789185
• Log P: 0.84113955
• 摩尔折射率: 99.6266 cm^3
• 极化性: 39.071056 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: 1.93
• LOG S: -2.17
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6