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

• ChemBase编号: 414432
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)c2ccc(N3CCN(CC3)C)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C21H29N5O/c1-23-13-15-25(16-14-23)19-5-3-18(4-6-19)21(27)26-10-7-17(8-11-26)20-22-9-12-24(20)2/h3-6,9,12,17H,7-8,10-11,13-16H2,1-2H3
• InChIKey: NQPLYIQYLZSNOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2137706
• LogD (pH = 7.4): 1.1717081
• Log P: 1.7243747
• 摩尔折射率: 109.4969 cm^3
• 极化性: 40.950207 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: 0.47
• LOG S: -2.28
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3