1-(2-methoxy-5-{[(1-phenylpiperidin-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 377467
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: N1(CCC(NCc2cc(OCC(CN3CCCC3)O)c(cc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCC1)O)CNC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H37N3O3/c1-31-25-10-9-21(17-26(25)32-20-24(30)19-28-13-5-6-14-28)18-27-22-11-15-29(16-12-22)23-7-3-2-4-8-23/h2-4,7-10,17,22,24,27,30H,5-6,11-16,18-20H2,1H3
• InChIKey: IJWBRSQMJSWHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(1-phenylpiperidin-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[(1-phenylpiperidin-4-yl)amino]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[(1-phenyl-4-piperidinyl)amino]methyl}phenoxy)-3-(1-pyrrolidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.07896
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3699048
• LogD (pH = 7.4): -0.6061051
• Log P: 2.9282856
• 摩尔折射率: 129.7046 cm^3
• 极化性: 50.417725 Å^3
• 极化表面积: 57.2 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: 5
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.82
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9