4-({4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-[(2S)-oxolane-2-carbonyl]piperidine

• ChemBase编号: 854542
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@H]2OCCC2)CC1)CN1C(CCC1)(C)C
• Canonical SMILES: O=C([C@@H]1CCCO1)N1CCC(CC1)Cn1nnc(c1)CN1CCCC1(C)C
• InChI: InChI=1S/C20H33N5O2/c1-20(2)8-4-9-24(20)14-17-15-25(22-21-17)13-16-6-10-23(11-7-16)19(26)18-5-3-12-27-18/h15-16,18H,3-14H2,1-2H3/t18-/m0/s1
• InChIKey: XBAAXHRRFCGTCS-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-[(2S)-oxolane-2-carbonyl]piperidine
• IUPAC传统名: 4-({4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}methyl)-1-[(2S)-oxolane-2-carbonyl]piperidine
• 别名: 4-({4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-[(2S)-tetrahydrofuran-2-ylcarbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1052028
• LogD (pH = 7.4): 0.65121406
• Log P: 1.3039813
• 摩尔折射率: 116.2169 cm^3
• 极化性: 40.579433 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.94
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5