4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine

• ChemBase编号: 795058
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)[C@@H]2C[C@@H](C(=O)N3CCCC3)CNC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)[C@H]1CNC[C@@H](C1)C(=O)N1CCCC1
• InChI: InChI=1S/C19H30N6O2/c1-23-13-21-22-17(23)14-4-8-25(9-5-14)19(27)16-10-15(11-20-12-16)18(26)24-6-2-3-7-24/h13-16,20H,2-12H2,1H3/t15-,16-/m1/s1
• InChIKey: KNNBLBSCRJCJCM-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-[(3R,5R)-5-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3961415
• LogD (pH = 7.4): -2.9196777
• Log P: -1.3610706
• 摩尔折射率: 104.084 cm^3
• 极化性: 39.28256 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.75
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3