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

• ChemBase编号: 487533
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(CC(COc2cc(CN(CC3CCC3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CC1CCC1)C)O
• InChI: InChI=1S/C22H37N3O2/c1-3-24-10-12-25(13-11-24)17-21(26)18-27-22-9-5-8-20(14-22)16-23(2)15-19-6-4-7-19/h5,8-9,14,19,21,26H,3-4,6-7,10-13,15-18H2,1-2H3
• InChIKey: VSROHUSFNRLMMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[(cyclobutylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(3-{[(cyclobutylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(3-{[(cyclobutylmethyl)(methyl)amino]methyl}phenoxy)-3-(4-ethylpiperazin-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): -3.545255
• LogD (pH = 7.4): -0.45395598
• Log P: 2.5743544
• 摩尔折射率: 112.3872 cm^3
• 极化性: 44.222584 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.91
• LOG S: -3.42
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10