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

• ChemBase编号: 314433
• 分子式: C18H26ClN3O
• 平均质量: 335.87154
• 单一同位素质量: 335.17644015
• SMILES: C(=O)(c1c(Cl)cccc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C18H26ClN3O/c1-21-11-8-15(9-12-21)22-10-4-5-14(13-22)20-18(23)16-6-2-3-7-17(16)19/h2-3,6-7,14-15H,4-5,8-13H2,1H3,(H,20,23)
• InChIKey: AFJWELJCVSMKQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• IUPAC传统名: 2-chloro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]benzamide
• 别名: 2-chloro-N-(1'-methyl-1,4'-bipiperidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.71002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5114682
• LogD (pH = 7.4): 0.14713603
• Log P: 2.162622
• 摩尔折射率: 95.5193 cm^3
• 极化性: 36.89261 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: 1.89
• LOG S: -2.77
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3