2-{5-[1-(2-chloropyridine-4-carbonyl)piperidin-2-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-ol

• ChemBase编号: 730709
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: N1(C(=O)c2cc(ncc2)Cl)C(C2=CCCN(C2)CCO)CCCC1
• Canonical SMILES: OCCN1CCC=C(C1)C1CCCCN1C(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C18H24ClN3O2/c19-17-12-14(6-7-20-17)18(24)22-9-2-1-5-16(22)15-4-3-8-21(13-15)10-11-23/h4,6-7,12,16,23H,1-3,5,8-11,13H2
• InChIKey: MIWSNGAJYYLNFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(2-chloropyridine-4-carbonyl)piperidin-2-yl]-1,2,3,6-tetrahydropyridin-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[1-(2-chloropyridine-4-carbonyl)piperidin-2-yl]-5,6-dihydro-2H-pyridin-1-yl}ethanol
• 别名: 2-[5-[1-(2-chloroisonicotinoyl)piperidin-2-yl]-3,6-dihydropyridin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2687213
• LogD (pH = 7.4): 0.5046903
• Log P: 1.4135075
• 摩尔折射率: 97.6316 cm^3
• 极化性: 36.756107 Å^3
• 极化表面积: 56.67 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: 1.17
• LOG S: -2.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4