{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

• ChemBase编号: 653389
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C21H23ClN2O2/c22-18-4-5-20-17(12-18)11-15(14-26-20)13-24-9-6-16(7-10-24)21(25)19-3-1-2-8-23-19/h1-5,8,11-12,16,21,25H,6-7,9-10,13-14H2
• InChIKey: SANOLJNPEMFDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• IUPAC传统名: {1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol
• 别名: {1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-4-yl}(pyridin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.552053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62914985
• LogD (pH = 7.4): 2.4088342
• Log P: 3.030988
• 摩尔折射率: 104.2038 cm^3
• 极化性: 40.487305 Å^3
• 极化表面积: 45.59 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: 3.44
• LOG S: -2.53
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 4