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

• ChemBase编号: 686600
• 分子式: C25H44N4O3
• 平均质量: 448.64186
• 单一同位素质量: 448.34134129
• SMILES: N1(CC(COc2c(ccc(c2)CNCCC2CCN(CC2)CC)OC)O)CCN(CC1)C
• Canonical SMILES: CCN1CCC(CC1)CCNCc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C25H44N4O3/c1-4-28-11-8-21(9-12-28)7-10-26-18-22-5-6-24(31-3)25(17-22)32-20-23(30)19-29-15-13-27(2)14-16-29/h5-6,17,21,23,26,30H,4,7-16,18-20H2,1-3H3
• InChIKey: ZMTHULHXRKORNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078776
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -7.508211
• LogD (pH = 7.4): -3.6164708
• Log P: 1.662511
• 摩尔折射率: 131.9598 cm^3
• 极化性: 51.94233 Å^3
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.24
• LOG S: -0.85
• 极化表面积: 60.44 Å^2
• 可自由旋转的化学键: 10