N-tert-butyl-4-(4-{[4-(propan-2-yl)piperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 480257
• 分子式: C21H38N6O
• 平均质量: 390.56602
• 单一同位素质量: 390.31070987
• SMILES: n1n(cc(n1)CN1CCC(CC1)C(C)C)C1CCN(C(=O)NC(C)(C)C)CC1
• Canonical SMILES: CC(C1CCN(CC1)Cc1nnn(c1)C1CCN(CC1)C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C21H38N6O/c1-16(2)17-6-10-25(11-7-17)14-18-15-27(24-23-18)19-8-12-26(13-9-19)20(28)22-21(3,4)5/h15-17,19H,6-14H2,1-5H3,(H,22,28)
• InChIKey: BHQOYWQSOCVPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-4-(4-{[4-(propan-2-yl)piperidin-1-yl]methyl}-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-tert-butyl-4-{4-[(4-isopropylpiperidin-1-yl)methyl]-1,2,3-triazol-1-yl}piperidine-1-carboxamide
• 别名: N-(tert-butyl)-4-{4-[(4-isopropylpiperidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.887252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2264582
• LogD (pH = 7.4): 1.8147858
• Log P: 2.1098623
• 摩尔折射率: 124.2804 cm^3
• 极化性: 43.660046 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -4.1
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5