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

• ChemBase编号: 603918
• 分子式: C17H28N2O4
• 平均质量: 324.41522
• 单一同位素质量: 324.20490739
• SMILES: N1(C(=O)c2oc(cc2)COC)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC[C@@H]([C@@H](C1)CCCO)N(C)C
• InChI: InChI=1S/C17H28N2O4/c1-18(2)15-8-9-19(11-13(15)5-4-10-20)17(21)16-7-6-14(23-16)12-22-3/h6-7,13,15,20H,4-5,8-12H2,1-3H3/t13-,15+/m1/s1
• InChIKey: KLMMTTTZZMPMBZ-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3676522
• LogD (pH = 7.4): -2.4055102
• Log P: 0.08585115
• 摩尔折射率: 89.7635 cm^3
• 极化性: 34.26498 Å^3
• 极化表面积: 66.15 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: 0.03
• LOG S: -2.9
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 7