(3R,4R)-3-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 646191
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(n(ccn1)C)CCN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)CCc1nccn1C
• InChI: InChI=1S/C17H29N3O2/c1-14-13-20(8-3-16-18-7-10-19(16)2)9-6-17(14,21)15-4-11-22-12-5-15/h7,10,14-15,21H,3-6,8-9,11-13H2,1-2H3/t14-,17+/m1/s1
• InChIKey: LZARHBYBJMFHSD-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-1-[2-(1-methylimidazol-2-yl)ethyl]-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.273091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1627576
• LogD (pH = 7.4): -1.1180941
• Log P: 0.47296652
• 摩尔折射率: 87.8024 cm^3
• 极化性: 34.14729 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -0.76
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4