2-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-fluorobenzamide

• ChemBase编号: 662853
• 分子式: C19H26ClFN2O
• 平均质量: 352.8739432
• 单一同位素质量: 352.17176936
• SMILES: C(=O)(c1c(Cl)cccc1F)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1c(F)cccc1Cl)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H26ClFN2O/c20-16-9-4-10-17(21)18(16)19(24)22-15-8-5-11-23(13-15)12-14-6-2-1-3-7-14/h4,9-10,14-15H,1-3,5-8,11-13H2,(H,22,24)
• InChIKey: TZLATAVDCRSYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-fluorobenzamide
• IUPAC传统名: 2-chloro-N-[1-(cyclohexylmethyl)piperidin-3-yl]-6-fluorobenzamide
• 别名: 2-chloro-N-[1-(cyclohexylmethyl)-3-piperidinyl]-6-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 12.208477
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2215056
• LogD (pH = 7.4): 2.8405643
• Log P: 4.3928013
• 摩尔折射率: 96.0296 cm^3
• 极化性: 36.88702 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.25
• LOG S: -4.91
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4