1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 327894
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C2CN(Cc3cc(OC4CCCC4)ccc3)CCC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C1CCCN(C1)Cc1cccc(c1)OC1CCCC1
• InChI: InChI=1S/C21H29N3O/c1-23-13-11-22-21(23)18-7-5-12-24(16-18)15-17-6-4-10-20(14-17)25-19-8-2-3-9-19/h4,6,10-11,13-14,18-19H,2-3,5,7-9,12,15-16H2,1H3
• InChIKey: IWHDWNRHRVHTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{[3-(cyclopentyloxy)phenyl]methyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 1-[3-(cyclopentyloxy)benzyl]-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18521209
• LogD (pH = 7.4): 2.191778
• Log P: 3.7655535
• 摩尔折射率: 101.4115 cm^3
• 极化性: 39.42926 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.58
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5