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

• ChemBase编号: 342966
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1cc(F)ccc1)N(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N(C)C)Cc1cccc(c1)F
• InChI: InChI=1S/C18H27FN2O2/c1-20(2)17-9-10-21(12-14-5-4-6-16(19)11-14)13-15(17)7-8-18(22)23-3/h4-6,11,15,17H,7-10,12-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: XFHOREANAVORHP-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.472399
• LogD (pH = 7.4): -0.64985305
• Log P: 2.2782638
• 摩尔折射率: 90.3211 cm^3
• 极化性: 35.165672 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -1.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5