3-butyl-1-methyl-4-{[(1s,4s)-4-aminocyclohexyl]methyl}piperazin-2-one

• ChemBase编号: 328619
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: C1(=O)C(N(C[C@@H]2CC[C@H](N)CC2)CCN1C)CCCC
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)C[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H31N3O/c1-3-4-5-15-16(20)18(2)10-11-19(15)12-13-6-8-14(17)9-7-13/h13-15H,3-12,17H2,1-2H3/t13-,14+,15?
• InChIKey: HIRWQPVJWSGVEY-YIONKMFJSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-{[(1s,4s)-4-aminocyclohexyl]methyl}piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-{[(1s,4s)-4-aminocyclohexyl]methyl}piperazin-2-one
• 别名: 4-[(cis-4-aminocyclohexyl)methyl]-3-butyl-1-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.04431
• LogD (pH = 7.4): -1.9902617
• Log P: 1.7381443
• 摩尔折射率: 83.0112 cm^3
• 极化性: 33.00592 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.91
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 5