2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 328754
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(c2n(ccn2)CC2CCC2)CCC1
• Canonical SMILES: O=C(c1ccccc1N(C)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H30N4O/c1-24(2)20-11-4-3-10-19(20)22(27)26-13-6-9-18(16-26)21-23-12-14-25(21)15-17-7-5-8-17/h3-4,10-12,14,17-18H,5-9,13,15-16H2,1-2H3
• InChIKey: YMVNGCOWICHFMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-N,N-dimethylaniline
• 别名: 2-({3-[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): 2.5913363
• LogD (pH = 7.4): 3.2295208
• Log P: 3.2583084
• 摩尔折射率: 109.8358 cm^3
• 极化性: 41.26754 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: 2.01
• LOG S: -3.59
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5