N-[1-(cyclohexylmethyl)piperidin-3-yl]-3,4-difluorobenzamide

• ChemBase编号: 454265
• 分子式: C19H26F2N2O
• 平均质量: 336.4193464
• 单一同位素质量: 336.2013199
• SMILES: C(=O)(c1cc(c(cc1)F)F)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)F)F)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C19H26F2N2O/c20-17-9-8-15(11-18(17)21)19(24)22-16-7-4-10-23(13-16)12-14-5-2-1-3-6-14/h8-9,11,14,16H,1-7,10,12-13H2,(H,22,24)
• InChIKey: LETWKTZAWAAEJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3,4-difluorobenzamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3,4-difluorobenzamide
• 别名: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3,4-difluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.256821
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6899434
• LogD (pH = 7.4): 2.2414963
• Log P: 3.9314585
• 摩尔折射率: 91.4412 cm^3
• 极化性: 34.666424 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: 4.85
• LOG S: -4.78
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4