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

• ChemBase编号: 545564
• 分子式: C18H31N3
• 平均质量: 289.45884
• 单一同位素质量: 289.25179801
• SMILES: N1(C(CN(Cc2cc(ccc2)CCN)CC1)CC)C(C)C
• Canonical SMILES: NCCc1cccc(c1)CN1CCN(C(C1)CC)C(C)C
• InChI: InChI=1S/C18H31N3/c1-4-18-14-20(10-11-21(18)15(2)3)13-17-7-5-6-16(12-17)8-9-19/h5-7,12,15,18H,4,8-11,13-14,19H2,1-3H3
• InChIKey: KOKADVSBSBDRIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-{3-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]phenyl}ethanamine
• 别名: (2-{3-[(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): -3.4787993
• LogD (pH = 7.4): -1.3934041
• Log P: 2.888672
• 摩尔折射率: 91.9894 cm^3
• 极化性: 36.26877 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