1-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperazine

• ChemBase编号: 524144
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C(=O)(N1CC(c2n(ccn2)Cc2ccncc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H28N6O/c1-23-11-13-24(14-12-23)20(27)26-9-2-3-18(16-26)19-22-8-10-25(19)15-17-4-6-21-7-5-17/h4-8,10,18H,2-3,9,11-16H2,1H3
• InChIKey: PZHFIXJOIZROMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}piperazine
• 别名: 1-methyl-4-({3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7884854
• LogD (pH = 7.4): 0.3882117
• Log P: 0.5386711
• 摩尔折射率: 105.1696 cm^3
• 极化性: 40.268326 Å^3
• 极化表面积: 57.5 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: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -1.06
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3