1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase编号: 648318
• 分子式: C22H36N2O4
• 平均质量: 392.53224
• 单一同位素质量: 392.26750764
• SMILES: N1(Cc2cc(c(OCC(CN3CCCC3)O)cc2)OC)CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCCC1)O
• InChI: InChI=1S/C22H36N2O4/c1-3-27-20-8-12-24(13-9-20)15-18-6-7-21(22(14-18)26-2)28-17-19(25)16-23-10-4-5-11-23/h6-7,14,19-20,25H,3-5,8-13,15-17H2,1-2H3
• InChIKey: SXQKCZCADMKXLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC传统名: 1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-(pyrrolidin-1-yl)propan-2-ol
• 别名: 1-{4-[(4-ethoxypiperidin-1-yl)methyl]-2-methoxyphenoxy}-3-pyrrolidin-1-ylpropan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0147247
• LogD (pH = 7.4): -0.58130544
• Log P: 1.7114011
• 摩尔折射率: 112.2738 cm^3
• 极化性: 44.04978 Å^3
• 极化表面积: 54.4 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: 2.6
• LOG S: -3.27
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10