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

• ChemBase编号: 504122
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(CC(COc2cc(CN(CC3CC3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CC1CC1)C)O
• InChI: InChI=1S/C21H35N3O2/c1-3-23-9-11-24(12-10-23)16-20(25)17-26-21-6-4-5-19(13-21)15-22(2)14-18-7-8-18/h4-6,13,18,20,25H,3,7-12,14-17H2,1-2H3
• InChIKey: WCMSBKOYJMVXRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9621065
• LogD (pH = 7.4): -0.8032829
• Log P: 2.1297858
• 摩尔折射率: 107.7862 cm^3
• 极化性: 42.378 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: 2.35
• LOG S: -2.83
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10