(3S)-3-benzyl-4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-2-one

• ChemBase编号: 669595
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1[C@H](C(=O)NCC1)Cc1ccccc1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCNC(=O)[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C19H25ClN4O/c1-2-3-9-17-22-15(18(20)23-17)13-24-11-10-21-19(25)16(24)12-14-7-5-4-6-8-14/h4-8,16H,2-3,9-13H2,1H3,(H,21,25)(H,22,23)/t16-/m0/s1
• InChIKey: CWSRPKIMDSVEIO-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-benzyl-4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-2-one
• IUPAC传统名: (3S)-3-benzyl-4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-2-one
• 别名: (3S)-3-benzyl-4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.317495
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5476937
• LogD (pH = 7.4): 2.8516035
• Log P: 2.8577201
• 摩尔折射率: 100.0562 cm^3
• 极化性: 38.97805 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7