1-cyclopentyl-4-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}piperidine

• ChemBase编号: 568672
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H35N3O/c1-21(2)15-18(9-14-25-21)20-22-10-13-24(20)16-17-7-11-23(12-8-17)19-5-3-4-6-19/h10,13,17-19H,3-9,11-12,14-16H2,1-2H3
• InChIKey: GVLVEVRYBBGOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-cyclopentyl-4-{[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]methyl}piperidine
• 别名: 1-cyclopentyl-4-{[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1850328
• LogD (pH = 7.4): 0.3567908
• Log P: 3.1617827
• 摩尔折射率: 102.8402 cm^3
• 极化性: 40.1679 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -3.64
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4