N-(5-chloro-2-methoxyphenyl)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 424583
• 分子式: C21H23ClF3N3O2
• 平均质量: 441.8744296
• 单一同位素质量: 441.14308933
• SMILES: C(c1cnc(N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)c1ccc(cn1)C(F)(F)F)Cl
• InChI: InChI=1S/C21H23ClF3N3O2/c1-30-18-7-6-16(22)11-17(18)27-20(29)9-4-14-3-2-10-28(13-14)19-8-5-15(12-26-19)21(23,24)25/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,27,29)
• InChIKey: IZAIEQFTJLPDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-chloro-2-methoxyphenyl)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(5-chloro-2-methoxyphenyl)-3-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• 别名: N-(5-chloro-2-methoxyphenyl)-3-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.302462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8083076
• LogD (pH = 7.4): 4.9977317
• Log P: 5.000833
• 摩尔折射率: 111.6432 cm^3
• 极化性: 40.87407 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.97
• LOG S: -7.7
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5