3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(oxan-4-yl)piperidine

• ChemBase编号: 323018
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2CN(C3CCOCC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C20H32N4O2/c1-22-12-8-21-19(22)16-4-10-23(11-5-16)20(25)17-3-2-9-24(15-17)18-6-13-26-14-7-18/h8,12,16-18H,2-7,9-11,13-15H2,1H3
• InChIKey: YIZTZUVJXKHZGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1-(oxan-4-yl)piperidine
• IUPAC传统名: 3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1-(oxan-4-yl)piperidine
• 别名: 3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6254644
• LogD (pH = 7.4): -1.9625732
• Log P: 0.51875615
• 摩尔折射率: 102.3955 cm^3
• 极化性: 39.61252 Å^3
• 极化表面积: 50.6 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: 2.36
• LOG S: -3.84
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3