{4-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl}methanol

• ChemBase编号: 541445
• 分子式: C23H26ClNO3
• 平均质量: 399.91044
• 单一同位素质量: 399.16012138
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(Cc2ccc(Cl)cc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)C1COc2c(C1)cccc2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClNO3/c24-20-7-5-17(6-8-20)14-23(16-26)9-11-25(12-10-23)22(27)19-13-18-3-1-2-4-21(18)28-15-19/h1-8,19,26H,9-16H2
• InChIKey: VNWWGBRZMSKBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl}methanol
• IUPAC传统名: {4-[(4-chlorophenyl)methyl]-1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidin-4-yl}methanol
• 别名: [4-(4-chlorobenzyl)-1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6581717
• LogD (pH = 7.4): 3.6581717
• Log P: 3.6581717
• 摩尔折射率: 110.5745 cm^3
• 极化性: 43.008724 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.39
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4