3-[(3R,4S)-4-(dimethylamino)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 850275
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C22H30N2O3/c1-16-14-19(21(27-16)17-8-5-4-6-9-17)22(26)24-12-11-20(23(2)3)18(15-24)10-7-13-25/h4-6,8-9,14,18,20,25H,7,10-13,15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: IDEHWFCDUIYMFX-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(dimethylamino)-1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-(dimethylamino)-1-(5-methyl-2-phenyl-3-furoyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3166436
• LogD (pH = 7.4): -0.35450214
• Log P: 2.13686
• 摩尔折射率: 108.6048 cm^3
• 极化性: 42.588394 Å^3
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.77
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 6