methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate

• ChemBase编号: 696163
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(c2ccccc2)cc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H34N2O3/c1-30-26(29)12-11-24-20-27(14-13-25(24)28-15-17-31-18-16-28)19-21-7-9-23(10-8-21)22-5-3-2-4-6-22/h2-10,24-25H,11-20H2,1H3/t24-,25+/m0/s1
• InChIKey: WTCPRTYJBWHMTD-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-(morpholin-4-yl)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]propanoate
• 别名: methyl 3-[(3S*,4R*)-1-(4-biphenylylmethyl)-4-(4-morpholinyl)-3-piperidinyl]propanoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6283728
• LogD (pH = 7.4): 1.4820406
• Log P: 3.5642867
• 摩尔折射率: 124.3154 cm^3
• 极化性: 50.146797 Å^3
• 极化表面积: 42.01 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: 5
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7