{1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 748032
• 分子式: C22H21ClN2O3
• 平均质量: 396.86674
• 单一同位素质量: 396.12407022
• SMILES: c1(oc(c2c(Cl)cccc2)cc1)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: O=C(c1ccc(o1)c1ccccc1Cl)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H21ClN2O3/c23-17-6-2-1-5-16(17)19-8-9-20(28-19)22(27)25-13-10-15(11-14-25)21(26)18-7-3-4-12-24-18/h1-9,12,15,21,26H,10-11,13-14H2
• InChIKey: WDEVPXJRKQHSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[5-(2-chlorophenyl)furan-2-carbonyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[5-(2-chlorophenyl)-2-furoyl]-4-piperidinyl}(2-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0322812
• LogD (pH = 7.4): 3.0809844
• Log P: 3.0816453
• 摩尔折射率: 107.3603 cm^3
• 极化性: 42.493214 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -5.87
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4