1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 856563
• 分子式: C15H18Cl2N4O
• 平均质量: 341.23562
• 单一同位素质量: 340.08576658
• SMILES: c1(CN2CCC(Cn3cncc3)(CC2)O)c(Cl)cncc1Cl
• Canonical SMILES: Clc1cncc(c1CN1CCC(CC1)(O)Cn1cncc1)Cl
• InChI: InChI=1S/C15H18Cl2N4O/c16-13-7-19-8-14(17)12(13)9-20-4-1-15(22,2-5-20)10-21-6-3-18-11-21/h3,6-8,11,22H,1-2,4-5,9-10H2
• InChIKey: ANATYFCCNJPFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(3,5-dichloropyridin-4-yl)methyl]-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48116428
• LogD (pH = 7.4): 0.9256389
• Log P: 1.0538148
• 摩尔折射率: 87.6078 cm^3
• 极化性: 33.892315 Å^3
• 极化表面积: 54.18 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: 0.97
• LOG S: -1.51
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4