1-[(3R,4R)-4-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]oxolan-3-yl]piperidine

• ChemBase编号: 543425
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(n([C@@H]2[C@@H](N3CCCCC3)COC2)ccn1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(C)c(OC)ccc1c1nccn1[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C21H29N3O3/c1-15-19(25-2)8-7-16(20(15)26-3)21-22-9-12-24(21)18-14-27-13-17(18)23-10-5-4-6-11-23/h7-9,12,17-18H,4-6,10-11,13-14H2,1-3H3/t17-,18-/m0/s1
• InChIKey: JDIYEQBLACNFHP-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]oxolan-3-yl]piperidine
• IUPAC传统名: 1-[(3R,4R)-4-[2-(2,4-dimethoxy-3-methylphenyl)imidazol-1-yl]oxolan-3-yl]piperidine
• 别名: 1-{(3R*,4R*)-4-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]tetrahydrofuran-3-yl}piperidine

理论计算性质

JChem

• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.21937248
• LogD (pH = 7.4): 1.7166933
• Log P: 3.0713453
• 摩尔折射率: 115.5547 cm^3
• 极化性: 41.46343 Å^3

Provided by Chembridge

• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.93