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

• ChemBase编号: 513623
• 分子式: C26H43N3O3
• 平均质量: 445.63792
• 单一同位素质量: 445.33044225
• SMILES: N1(CC2CC2)CCN(Cc2cc(c(OCC(CN3CCCCCCC3)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C26H43N3O3/c1-31-26-17-23(19-29-15-13-28(14-16-29)18-22-7-8-22)9-10-25(26)32-21-24(30)20-27-11-5-3-2-4-6-12-27/h9-10,17,22,24,30H,2-8,11-16,18-21H2,1H3
• InChIKey: PNVPCTQCYRYXNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079114
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1028352
• LogD (pH = 7.4): -0.070576966
• Log P: 3.35481
• 摩尔折射率: 130.8448 cm^3
• 极化性: 51.528286 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 4.56
• LOG S: -1.88
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9