(3R,4R)-3-methyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 595335
• 分子式: C20H31NO4
• 平均质量: 349.46444
• 单一同位素质量: 349.22530848
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(oc1C)C(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C20H31NO4/c1-13(2)18-11-17(15(4)25-18)19(22)21-8-7-20(23,14(3)12-21)16-5-9-24-10-6-16/h11,13-14,16,23H,5-10,12H2,1-4H3/t14-,20+/m1/s1
• InChIKey: TZXCODGEUNNSFZ-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[2-methyl-5-(propan-2-yl)furan-3-carbonyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(5-isopropyl-2-methylfuran-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-(5-isopropyl-2-methyl-3-furoyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8410403
• LogD (pH = 7.4): 1.8410403
• Log P: 1.8410404
• 摩尔折射率: 98.062 cm^3
• 极化性: 37.374794 Å^3
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.91
• 极化表面积: 62.91 Å^2
• 可自由旋转的化学键: 3