(1R,2S)-2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide

• ChemBase编号: 551746
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)[C@@H]2[C@H](C(=O)NC)CCCC2)CC1
• Canonical SMILES: CNC(=O)[C@@H]1CCCC[C@@H]1C(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H33N5O2/c1-22-20(27)17-8-4-5-9-18(17)21(28)25-12-10-16(11-13-25)26-14-19(23-24-26)15-6-2-3-7-15/h14-18H,2-13H2,1H3,(H,22,27)/t17-,18+/m1/s1
• InChIKey: BEQCKRCQVBYWQL-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S)-2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• IUPAC传统名: (1R,2S)-2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-N-methylcyclohexane-1-carboxamide
• 别名: (1R*,2S*)-2-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-N-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.757035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8272092
• LogD (pH = 7.4): 1.8272144
• Log P: 1.8272144
• 摩尔折射率: 118.3944 cm^3
• 极化性: 41.424282 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.08
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4