3-(4-hydroxyphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 562836
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CCc2ccc(cc2)O)CCC(CC1)OCc1cnccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H24N2O3/c23-18-6-3-16(4-7-18)5-8-20(24)22-12-9-19(10-13-22)25-15-17-2-1-11-21-14-17/h1-4,6-7,11,14,19,23H,5,8-10,12-13,15H2
• InChIKey: NANPPXNMANPOAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-hydroxyphenyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 4-{3-oxo-3-[4-(3-pyridinylmethoxy)-1-piperidinyl]propyl}phenol

理论计算性质

JChem

• Acid pKa: 9.505272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8002019
• LogD (pH = 7.4): 1.8561933
• Log P: 1.8603938
• 摩尔折射率: 96.4943 cm^3
• 极化性: 37.366676 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -1.47
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6