2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 644884
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)c(N(C)C)cccc1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H30N4O/c1-24(2)20-9-4-3-8-19(20)22(27)25-13-10-18(11-14-25)21-23-12-15-26(21)16-17-6-5-7-17/h3-4,8-9,12,15,17-18H,5-7,10-11,13-14,16H2,1-2H3
• InChIKey: VUWSXQLWQRFYQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 2-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• 别名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4217134
• LogD (pH = 7.4): 3.0718791
• Log P: 3.102401
• 摩尔折射率: 109.9898 cm^3
• 极化性: 41.267635 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.55
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5