1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 609364
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H22ClN3O2/c20-17-1-2-18-16(10-17)9-15(12-25-18)11-22-6-3-19(24,4-7-22)13-23-8-5-21-14-23/h1-2,5,8-10,14,24H,3-4,6-7,11-13H2
• InChIKey: DAFHXRBAYKPLQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(6-chloro-2H-chromen-3-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253277
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1491327
• LogD (pH = 7.4): 0.92182773
• Log P: 1.600854
• 摩尔折射率: 99.5371 cm^3
• 极化性: 38.13236 Å^3
• 极化表面积: 50.52 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: 2.45
• LOG S: -2.91
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 4