(3R,4S)-1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 564151
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1cc(OCCCn2cncc2)ccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cccc(c1)OCCCn1cncc1
• InChI: InChI=1S/C20H29N3O2/c1-17-14-23(10-7-20(17,2)24)15-18-5-3-6-19(13-18)25-12-4-9-22-11-8-21-16-22/h3,5-6,8,11,13,16-17,24H,4,7,9-10,12,14-15H2,1-2H3/t17-,20+/m1/s1
• InChIKey: XEXXRFWFDUXVNR-XLIONFOSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7990714
• LogD (pH = 7.4): 0.35063544
• Log P: 1.8018178
• 摩尔折射率: 100.6487 cm^3
• 极化性: 39.004307 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.2
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7