3-chloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide

• ChemBase编号: 694607
• 分子式: C18H25ClFN3O
• 平均质量: 353.8620032
• 单一同位素质量: 353.16701834
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)c2cc(c(cc2)F)Cl)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H25ClFN3O/c1-22-9-6-15(7-10-22)23-8-2-3-14(12-23)21-18(24)13-4-5-17(20)16(19)11-13/h4-5,11,14-15H,2-3,6-10,12H2,1H3,(H,21,24)
• InChIKey: KSRWQOLHHGAFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 3-chloro-4-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 3-chloro-4-fluoro-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.496094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3817697
• LogD (pH = 7.4): 0.27918223
• Log P: 2.305324
• 摩尔折射率: 95.7357 cm^3
• 极化性: 36.586834 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.26
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3