1-methyl-4-[(6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]piperazine

• ChemBase编号: 350698
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2ncc(CN3CCN(CC3)C)cc2)CC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C22H34N6/c1-18(2)28-11-8-23-22(28)20-6-9-27(10-7-20)21-5-4-19(16-24-21)17-26-14-12-25(3)13-15-26/h4-5,8,11,16,18,20H,6-7,9-10,12-15,17H2,1-3H3
• InChIKey: MWLICHLVGVREHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}pyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-({6-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]pyridin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({6-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]pyridin-3-yl}methyl)-4-methylpiperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1269484
• LogD (pH = 7.4): 1.5299771
• Log P: 2.517947
• 摩尔折射率: 116.4918 cm^3
• 极化性: 44.200073 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.47
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5