1-[(1S,2R)-2-butylcyclopropanecarbonyl]-4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase编号: 478946
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)[C@H]2C[C@H]2CCCC)CC1
• Canonical SMILES: CCCC[C@@H]1C[C@@H]1C(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H32N4O/c1-2-3-6-16-13-18(16)20(25)23-11-9-17(10-12-23)24-14-19(21-22-24)15-7-4-5-8-15/h14-18H,2-13H2,1H3/t16-,18+/m1/s1
• InChIKey: QEVDDCFVJUSYMJ-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.474751
• LogD (pH = 7.4): 3.4747555
• Log P: 3.4747555
• 摩尔折射率: 109.9842 cm^3
• 极化性: 38.35219 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.78
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6