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

• ChemBase编号: 422583
• 分子式: C21H24F3N3O2
• 平均质量: 407.4293696
• 单一同位素质量: 407.18206168
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3c(OC)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: COc1ccccc1CCC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H24F3N3O2/c1-29-18-7-3-2-5-15(18)8-11-20(28)26-17-6-4-12-27(14-17)19-10-9-16(13-25-19)21(22,23)24/h2-3,5,7,9-10,13,17H,4,6,8,11-12,14H2,1H3,(H,26,28)
• InChIKey: QFOHONOLSKIYTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7565527
• LogD (pH = 7.4): 3.9415817
• Log P: 3.9445877
• 摩尔折射率: 105.0078 cm^3
• 极化性: 38.942307 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.53
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5