(3R,4R)-1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 773117
• 分子式: C14H25N3O2
• 平均质量: 267.3672
• 单一同位素质量: 267.19467706
• SMILES: [C@]1([C@@H](CN(CC1)CCn1cncc1)C)(CCOC)O
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CCn1cncc1
• InChI: InChI=1S/C14H25N3O2/c1-13-11-16(8-9-17-7-5-15-12-17)6-3-14(13,18)4-10-19-2/h5,7,12-13,18H,3-4,6,8-11H2,1-2H3/t13-,14-/m1/s1
• InChIKey: NIDARASLPVUCSA-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[2-(imidazol-1-yl)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[2-(1H-imidazol-1-yl)ethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405653
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4759653
• LogD (pH = 7.4): -1.6723384
• Log P: -0.16876753
• 摩尔折射率: 75.8678 cm^3
• 极化性: 29.431366 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -0.18
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6