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

• ChemBase编号: 557729
• 分子式: C25H37N3O4
• 平均质量: 443.57898
• 单一同位素质量: 443.27840668
• SMILES: N1(Cc2cc(OCC(CN(CC)CC)O)c(cc2)OC)CCC(Oc2cnccc2)CC1
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCC(CC1)Oc1cccnc1)O)CC
• InChI: InChI=1S/C25H37N3O4/c1-4-27(5-2)18-21(29)19-31-25-15-20(8-9-24(25)30-3)17-28-13-10-22(11-14-28)32-23-7-6-12-26-16-23/h6-9,12,15-16,21-22,29H,4-5,10-11,13-14,17-19H2,1-3H3
• InChIKey: KZKFHIDXJIJLNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-5-{[4-(3-pyridinyloxy)-1-piperidinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4465282
• LogD (pH = 7.4): -0.22948228
• Log P: 2.1357644
• 摩尔折射率: 126.8332 cm^3
• 极化性: 49.777332 Å^3
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.9
• LOG S: -2.46
• 极化表面积: 67.29 Å^2
• 可自由旋转的化学键: 8