1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylpiperazine

• ChemBase编号: 676447
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(N1CC(c2n(ccn2)CC2CCC2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H31N5O/c1-21-10-12-22(13-11-21)19(25)24-8-3-6-17(15-24)18-20-7-9-23(18)14-16-4-2-5-16/h7,9,16-17H,2-6,8,10-15H2,1H3
• InChIKey: KFIPLKUNTYPBGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-4-methylpiperazine
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-4-methylpiperazine
• 别名: 1-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8211203
• LogD (pH = 7.4): 1.1094544
• Log P: 1.2570163
• 摩尔折射率: 99.2569 cm^3
• 极化性: 38.21186 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.2
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3