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

• ChemBase编号: 727116
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CCN(CC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN1CCN(CC1)C
• InChI: InChI=1S/C23H39N3O3/c1-24-11-13-26(14-12-24)16-19-9-10-22(23(15-19)28-3)29-18-21(27)17-25(2)20-7-5-4-6-8-20/h9-10,15,20-21,27H,4-8,11-14,16-18H2,1-3H3
• InChIKey: KBDZUCCZIBBLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4176073
• LogD (pH = 7.4): -0.5458538
• Log P: 2.6339998
• 摩尔折射率: 118.573 cm^3
• 极化性: 46.729836 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -1.07
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 8