(2-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 560507
• 分子式: C15H23Cl2N3
• 平均质量: 316.26922
• 单一同位素质量: 315.12690311
• SMILES: c1(CN2C(CCN(C)C)CCCC2)c(Cl)cncc1Cl
• Canonical SMILES: CN(CCC1CCCCN1Cc1c(Cl)cncc1Cl)C
• InChI: InChI=1S/C15H23Cl2N3/c1-19(2)8-6-12-5-3-4-7-20(12)11-13-14(16)9-18-10-15(13)17/h9-10,12H,3-8,11H2,1-2H3
• InChIKey: MQFBBVUIHFJFFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(3,5-dichloropyridin-4-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: (2-{1-[(3,5-dichloro-4-pyridinyl)methyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.98789406
• LogD (pH = 7.4): 0.63947654
• Log P: 2.893797
• 摩尔折射率: 86.7501 cm^3
• 极化性: 33.940918 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.11
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5