3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 638676
• 分子式: C18H29N3O
• 平均质量: 303.44236
• 单一同位素质量: 303.23106256
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1cccc(c1)N(C)C
• InChI: InChI=1S/C18H29N3O/c1-6-16-13-20(10-11-21(16)14(2)3)18(22)15-8-7-9-17(12-15)19(4)5/h7-9,12,14,16H,6,10-11,13H2,1-5H3
• InChIKey: SPQPSLCAZFWUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-ethyl-4-(propan-2-yl)piperazine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 3-(3-ethyl-4-isopropylpiperazine-1-carbonyl)-N,N-dimethylaniline
• 别名: 3-[(3-ethyl-4-isopropyl-1-piperazinyl)carbonyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43555257
• LogD (pH = 7.4): 2.2080476
• Log P: 2.938882
• 摩尔折射率: 93.5187 cm^3
• 极化性: 35.360294 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.51
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4