N-[2-(3-methoxyphenyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide

• ChemBase编号: 459979
• 分子式: C28H30F3N3O2
• 平均质量: 497.5519096
• 单一同位素质量: 497.22901188
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(C(N(C(=O)c2ncccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccccn1)C)C1CCN(CC1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C28H30F3N3O2/c1-33(28(35)25-8-3-4-13-32-25)26(17-19-6-5-7-21(16-19)36-2)20-11-14-34(15-12-20)18-22-23(29)9-10-24(30)27(22)31/h3-10,13,16,20,26H,11-12,14-15,17-18H2,1-2H3
• InChIKey: LBANYIZMAHEGDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}ethyl]-N-methylpyridine-2-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(2,3,6-trifluorobenzyl)-4-piperidinyl]ethyl}-N-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7849357
• LogD (pH = 7.4): 4.91823
• Log P: 4.9946322
• 摩尔折射率: 133.4328 cm^3
• 极化性: 50.355114 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.12
• LOG S: -4.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7