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

• ChemBase编号: 714105
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)CC(c1cc(O)ccc1)c1ccc(cc1)O
• Canonical SMILES: Oc1cccc(c1)C(c1ccc(cc1)O)CC(=O)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C24H30N2O3/c27-21-8-6-18(7-9-21)23(19-4-3-5-22(28)16-19)17-24(29)26-14-10-20(11-15-26)25-12-1-2-13-25/h3-9,16,20,23,27-28H,1-2,10-15,17H2
• InChIKey: MRCFATVAXGKGTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.066849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.47990686
• LogD (pH = 7.4): 0.6600094
• Log P: 1.9202132
• 摩尔折射率: 115.1797 cm^3
• 极化性: 44.504566 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -4.12
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5