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

• ChemBase编号: 430128
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(CC(COc2cc(CN(CC3CC3)CCC)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCCN(Cc1cccc(c1)OCC(CN1CCN(CC1)CC)O)CC1CC1
• InChI: InChI=1S/C23H39N3O2/c1-3-10-26(16-20-8-9-20)17-21-6-5-7-23(15-21)28-19-22(27)18-25-13-11-24(4-2)12-14-25/h5-7,15,20,22,27H,3-4,8-14,16-19H2,1-2H3
• InChIKey: SNGCOBBRQDKPQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.189517
• LogD (pH = 7.4): -0.4437828
• Log P: 3.0091162
• 摩尔折射率: 117.0588 cm^3
• 极化性: 46.067356 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -1.54
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9