4-(4-methyl-1H-pyrazol-3-yl)-1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine

• ChemBase编号: 450013
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCCC2)CNC1)N1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1n[nH]cc1C)[C@H]1CNC[C@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H31N5O2/c1-14-11-22-23-18(14)15-4-8-25(9-5-15)20(27)17-10-16(12-21-13-17)19(26)24-6-2-3-7-24/h11,15-17,21H,2-10,12-13H2,1H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: MEVRVAHNNRWVNV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-1H-pyrazol-3-yl)-1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine
• IUPAC传统名: 4-(4-methyl-1H-pyrazol-3-yl)-1-[(3R,5S)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine
• 别名: 4-(4-methyl-1H-pyrazol-3-yl)-1-{[(3R*,5S*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 15.700509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7149062
• LogD (pH = 7.4): -1.2385203
• Log P: 0.32008582
• 摩尔折射率: 104.8957 cm^3
• 极化性: 40.136833 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.66
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3