1-(2-methoxy-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 500712
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CCN(Cc2cc(OCC(CN3CCCCC3)O)c(cc2)OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN1CCN(CC1)C(C)C
• InChI: InChI=1S/C23H39N3O3/c1-19(2)26-13-11-25(12-14-26)16-20-7-8-22(28-3)23(15-20)29-18-21(27)17-24-9-5-4-6-10-24/h7-8,15,19,21,27H,4-6,9-14,16-18H2,1-3H3
• InChIKey: ZPZACAAWBDNKJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{5-[(4-isopropylpiperazin-1-yl)methyl]-2-methoxyphenoxy}-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-{5-[(4-isopropyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5861683
• LogD (pH = 7.4): -0.17303242
• Log P: 2.4584782
• 摩尔折射率: 118.8682 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: 3.3
• LOG S: -1.58
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7