N-(3-chloro-4-fluorophenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 403365
• 分子式: C22H32ClFN2O2
• 平均质量: 410.9530832
• 单一同位素质量: 410.21363417
• SMILES: N1(CC2CC(OCC2)(C)C)CCC(CCC(=O)Nc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H32ClFN2O2/c1-22(2)14-17(9-12-28-22)15-26-10-7-16(8-11-26)3-6-21(27)25-18-4-5-20(24)19(23)13-18/h4-5,13,16-17H,3,6-12,14-15H2,1-2H3,(H,25,27)
• InChIKey: BADLQIGWBVNWQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7119125
• LogD (pH = 7.4): 1.3123484
• Log P: 4.1964374
• 摩尔折射率: 113.1951 cm^3
• 极化性: 43.3176 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.86
• LOG S: -5.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6