1-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 564642
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C1(C(C2CC2)NCc2cc(OCC(CN3CCN(CC3)C)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNC(C1CC1)C1CC1
• InChI: InChI=1S/C23H37N3O3/c1-25-9-11-26(12-10-25)15-20(27)16-29-22-13-17(3-8-21(22)28-2)14-24-23(18-4-5-18)19-6-7-19/h3,8,13,18-20,23-24,27H,4-7,9-12,14-16H2,1-2H3
• InChIKey: CCQCMIDVKBOXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-{[(dicyclopropylmethyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078778
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.7068777
• LogD (pH = 7.4): -1.2328955
• Log P: 2.072603
• 摩尔折射率: 115.8183 cm^3
• 极化性: 45.99888 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -1.47
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10