4-(4-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-1-(oxan-4-yl)piperidine

• ChemBase编号: 508825
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: n1n(cc(n1)CN1CC(CC(C)C)CC1)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: CC(CC1CCN(C1)Cc1nnn(c1)C1CCN(CC1)C1CCOCC1)C
• InChI: InChI=1S/C21H37N5O/c1-17(2)13-18-3-8-24(14-18)15-19-16-26(23-22-19)21-4-9-25(10-5-21)20-6-11-27-12-7-20/h16-18,20-21H,3-15H2,1-2H3
• InChIKey: TUJPELBHGJHRAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)-1-(oxan-4-yl)piperidine
• IUPAC传统名: 4-(4-{[3-(2-methylpropyl)pyrrolidin-1-yl]methyl}-1,2,3-triazol-1-yl)-1-(oxan-4-yl)piperidine
• 别名: 4-{4-[(3-isobutylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(tetrahydro-2H-pyran-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.6864908
• LogD (pH = 7.4): -0.71142536
• Log P: 1.9780177
• 摩尔折射率: 121.0287 cm^3
• 极化性: 42.72407 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.08
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6