(3S,4R)-1-{5-[(dimethylamino)methyl]furan-2-carbonyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 518409
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(C(=O)c2oc(cc2)CN(C)C)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(o1)CN(C)C)C
• InChI: InChI=1S/C18H30N2O3/c1-13(2)10-14-11-20(9-8-18(14,3)22)17(21)16-7-6-15(23-16)12-19(4)5/h6-7,13-14,22H,8-12H2,1-5H3/t14-,18+/m0/s1
• InChIKey: QLFXYBJLSDOBRZ-KBXCAEBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.707138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6054189
• LogD (pH = 7.4): 1.0563077
• Log P: 1.4469991
• 摩尔折射率: 92.2704 cm^3
• 极化性: 35.390842 Å^3
• 极化表面积: 56.92 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.4
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 5