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

• ChemBase编号: 492139
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC2CC2)CCN(Cc2cc(c(OCC(CN(C(C)C)C)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C23H39N3O3/c1-18(2)24(3)16-21(27)17-29-22-8-7-20(13-23(22)28-4)15-26-11-9-25(10-12-26)14-19-5-6-19/h7-8,13,18-19,21,27H,5-6,9-12,14-17H2,1-4H3
• InChIKey: JYDWTNLIGJZXEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(4-{[4-(cyclopropylmethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-(4-{[4-(cyclopropylmethyl)-1-piperazinyl]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.026168
• LogD (pH = 7.4): -0.90717095
• Log P: 2.3886895
• 摩尔折射率: 118.6682 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -1.04
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9