2-(4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 566641
• 分子式: C18H31N3
• 平均质量: 289.45884
• 单一同位素质量: 289.25179801
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)CCN)CC)C(C)C
• Canonical SMILES: NCCc1ccc(cc1)CN1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C18H31N3/c1-4-18-14-20(11-12-21(18)15(2)3)13-17-7-5-16(6-8-17)9-10-19/h5-8,15,18H,4,9-14,19H2,1-3H3
• InChIKey: VGSCINGIXQKXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-{4-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]phenyl}ethanamine
• 别名: (2-{4-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]phenyl}ethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4787407
• LogD (pH = 7.4): -1.3963615
• Log P: 2.888672
• 摩尔折射率: 91.9894 cm^3
• 极化性: 36.26873 Å^3
• 极化表面积: 32.5 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: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.06
• 极化表面积: 32.5 Å^2
• 可自由旋转的化学键: 6