1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 437820
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(CC(COc2cc(CNCCC3=CCCCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCC1=CCCCC1)O
• InChI: InChI=1S/C24H39N3O2/c1-2-26-13-15-27(16-14-26)19-23(28)20-29-24-10-6-9-22(17-24)18-25-12-11-21-7-4-3-5-8-21/h6-7,9-10,17,23,25,28H,2-5,8,11-16,18-20H2,1H3
• InChIKey: QTEMVENENYINBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-[3-({[2-(1-cyclohexen-1-yl)ethyl]amino}methyl)phenoxy]-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078942
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.9015062
• LogD (pH = 7.4): -0.18480557
• Log P: 3.041479
• 摩尔折射率: 121.8225 cm^3
• 极化性: 47.67519 Å^3
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.03
• LOG S: -2.43
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 10