1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 685435
• 分子式: C16H23Cl2N3O
• 平均质量: 344.27932
• 单一同位素质量: 343.12181773
• SMILES: c1(CN2CCC(N3CC(O)CCC3)CC2)c(Cl)cncc1Cl
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H23Cl2N3O/c17-15-8-19-9-16(18)14(15)11-20-6-3-12(4-7-20)21-5-1-2-13(22)10-21/h8-9,12-13,22H,1-7,10-11H2
• InChIKey: FCSMVVIECCLEST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[(3,5-dichloro-4-pyridinyl)methyl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8655986
• LogD (pH = 7.4): -0.63196284
• Log P: 1.7073282
• 摩尔折射率: 91.008 cm^3
• 极化性: 35.694355 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.5
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3