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

• ChemBase编号: 765045
• 分子式: C14H21Cl2N3O
• 平均质量: 318.24204
• 单一同位素质量: 317.10616767
• SMILES: c1(CN2CC(CN(C)C)(O)CCC2)c(Cl)cncc1Cl
• Canonical SMILES: CN(CC1(O)CCCN(C1)Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C14H21Cl2N3O/c1-18(2)9-14(20)4-3-5-19(10-14)8-11-12(15)6-17-7-13(11)16/h6-7,20H,3-5,8-10H2,1-2H3
• InChIKey: ZRAWOLOUKIZGAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.041731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9298424
• LogD (pH = 7.4): -0.3683915
• Log P: 1.6229353
• 摩尔折射率: 83.4656 cm^3
• 极化性: 32.743477 Å^3
• 极化表面积: 39.6 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: 1.66
• LOG S: -1.93
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4