6-methoxy-3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1-benzofuran-2-carboxamide

• ChemBase编号: 597142
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O3/c1-13-17-7-6-16(30-2)10-18(17)31-20(13)21(29)27-15-4-3-9-28(12-15)19-8-5-14(11-26-19)22(23,24)25/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,27,29)
• InChIKey: IYDQLDLBCHLEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1-benzofuran-2-carboxamide
• IUPAC传统名: 6-methoxy-3-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1-benzofuran-2-carboxamide
• 别名: 6-methoxy-3-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.199559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9243653
• LogD (pH = 7.4): 4.1093936
• Log P: 4.1123996
• 摩尔折射率: 110.1152 cm^3
• 极化性: 41.195087 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.64
• LOG S: -7.24
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3