(3S)-4-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 338188
• 分子式: C25H29N5O2
• 平均质量: 431.53006
• 单一同位素质量: 431.23212519
• SMILES: c1(C(=O)N2[C@H](C(=O)N(CC2)CC(C)C)C)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C25H29N5O2/c1-18(2)16-28-14-15-29(19(3)24(28)31)25(32)22-17-30(27-26-22)23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,17-19,23H,14-16H2,1-3H3/t19-/m0/s1
• InChIKey: XDVQHFCAMADHOD-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S*)-4-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.623648
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9727213
• LogD (pH = 7.4): 3.9727213
• Log P: 3.9727213
• 摩尔折射率: 134.6829 cm^3
• 极化性: 47.0977 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -4.07
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5