(5S)-5-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one

• ChemBase编号: 662210
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1nc(cn1CC1CCN(C(=O)[C@H]2NC(=O)CC2)CC1)C1CCCCC1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CCCCC1
• InChI: InChI=1S/C19H29N5O2/c25-18-7-6-16(20-18)19(26)23-10-8-14(9-11-23)12-24-13-17(21-22-24)15-4-2-1-3-5-15/h13-16H,1-12H2,(H,20,25)/t16-/m0/s1
• InChIKey: SVDKPNZMFQVSBS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-{4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• IUPAC传统名: (5S)-5-{4-[(4-cyclohexyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrrolidin-2-one
• 别名: (5S)-5-({4-[(4-cyclohexyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.159914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3130748
• LogD (pH = 7.4): 1.3130127
• Log P: 1.3130796
• 摩尔折射率: 109.0965 cm^3
• 极化性: 37.675636 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: 0.81
• LOG S: -2.51
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4