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

• ChemBase编号: 357822
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCN(CC1)C
• Canonical SMILES: OC(CN(C1CCCCC1)C)COc1cccc(c1)CN1CCN(CC1)C
• InChI: InChI=1S/C22H37N3O2/c1-23-11-13-25(14-12-23)16-19-7-6-10-22(15-19)27-18-21(26)17-24(2)20-8-4-3-5-9-20/h6-7,10,15,20-21,26H,3-5,8-9,11-14,16-18H2,1-2H3
• InChIKey: HGFXYGRQTXSQEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.343013
• LogD (pH = 7.4): -0.47242683
• Log P: 2.791671
• 摩尔折射率: 112.1098 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -1.12
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8