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

• ChemBase编号: 549503
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1cc(c(cc1)F)F)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H28F2N2O3/c1-26-20(25)5-3-16-14-23(13-15-2-4-17(21)18(22)12-15)7-6-19(16)24-8-10-27-11-9-24/h2,4,12,16,19H,3,5-11,13-14H2,1H3/t16-,19+/m0/s1
• InChIKey: HQVNZJXPMDFGKO-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2805314
• LogD (pH = 7.4): 1.115203
• Log P: 2.2024653
• 摩尔折射率: 99.612 cm^3
• 极化性: 38.536297 Å^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.58