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

• ChemBase编号: 835802
• 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)Cc2ncccc2)CCC1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-23-11-13-24(14-12-23)20(27)26-9-4-5-17(15-26)19-22-8-10-25(19)16-18-6-2-3-7-21-18/h2-3,6-8,10,17H,4-5,9,11-16H2,1H3
• InChIKey: BQXKQNXFAAOGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperazine
• IUPAC传统名: 1-methyl-4-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}piperazine
• 别名: 1-methyl-4-({3-[1-(2-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): -1.531513
• LogD (pH = 7.4): 0.47402737
• Log P: 0.620143
• 摩尔折射率: 104.6474 cm^3
• 极化性: 40.27082 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