1-{2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenoxy}-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol

• ChemBase编号: 512492
• 分子式: C24H42N4O3
• 平均质量: 434.61528
• 单一同位素质量: 434.32569122
• SMILES: N1(Cc2cc(OCC(CN3CCN(CCC3)C)O)c(cc2)OC)CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)Cc1ccc(c(c1)OCC(CN1CCCN(CC1)C)O)OC
• InChI: InChI=1S/C24H42N4O3/c1-4-8-26-13-15-28(16-14-26)18-21-6-7-23(30-3)24(17-21)31-20-22(29)19-27-10-5-9-25(2)11-12-27/h6-7,17,22,29H,4-5,8-16,18-20H2,1-3H3
• InChIKey: REEAGBWWKJOFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenoxy}-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• IUPAC传统名: 1-{2-methoxy-5-[(4-propylpiperazin-1-yl)methyl]phenoxy}-3-(4-methyl-1,4-diazepan-1-yl)propan-2-ol
• 别名: 1-{2-methoxy-5-[(4-propyl-1-piperazinyl)methyl]phenoxy}-3-(4-methyl-1,4-diazepan-1-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.7516303
• LogD (pH = 7.4): -1.3949792
• Log P: 1.6211389
• 摩尔折射率: 127.7469 cm^3
• 极化性: 50.098896 Å^3
• 极化表面积: 51.65 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: 7
• 质子供体: 1
• Log P: 2.06
• LOG S: 0.24
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 7