1-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 515522
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(CC(COc2ccc(CN(CC3CC3)C)cc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN(CC1CC1)C
• InChI: InChI=1S/C20H33N3O2/c1-21-9-11-23(12-10-21)15-19(24)16-25-20-7-5-18(6-8-20)14-22(2)13-17-3-4-17/h5-8,17,19,24H,3-4,9-16H2,1-2H3
• InChIKey: HYOZBFORGINEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-{[(cyclopropylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078935
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1996865
• LogD (pH = 7.4): -1.1084855
• Log P: 1.7729777
• 摩尔折射率: 103.0376 cm^3
• 极化性: 40.533585 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.28
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9