1-[(3,5-dimethylphenyl)methyl]-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 690955
• 分子式: C21H29N7O2
• 平均质量: 411.50066
• 单一同位素质量: 411.2382732
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C21H29N7O2/c1-16-9-17(2)11-18(10-16)12-26-7-8-27(14-20(26)29)21(30)15-28-19(22-23-24-28)13-25-5-3-4-6-25/h9-11H,3-8,12-15H2,1-2H3
• InChIKey: QBXKZVDRTSRVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.4147
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.3064257
• LogD (pH = 7.4): 0.55354077
• Log P: 0.589649
• 摩尔折射率: 127.0717 cm^3
• 极化性: 43.125866 Å^3
• 极化表面积: 87.46 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: 7
• 质子供体: 0
• Log P: 2.67
• LOG S: -0.86
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6