(4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 447094
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(CC([C@](CC1)(O)COC)(C)C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H32N2O3/c1-18(2)14-21(11-8-19(18,22)15-23-3)16-6-9-20(10-7-16)13-17-5-4-12-24-17/h4-5,12,16,22H,6-11,13-15H2,1-3H3/t19-/m1/s1
• InChIKey: HBBHXMJICHEHFO-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[1-(furan-2-ylmethyl)piperidin-4-yl]-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1'-(2-furylmethyl)-4-(methoxymethyl)-3,3-dimethyl-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3866625
• LogD (pH = 7.4): -1.1905876
• Log P: 1.1682233
• 摩尔折射率: 95.8594 cm^3
• 极化性: 37.719704 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.08
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 5