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

• ChemBase编号: 431372
• 分子式: C29H30F3N3O
• 平均质量: 493.5632096
• 单一同位素质量: 493.23409726
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(c(ccc2F)F)F)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1c(F)ccc(c1F)F)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C29H30F3N3O/c30-24-11-12-25(31)28(32)23(24)19-34-16-13-21(14-17-34)27(18-20-6-2-1-3-7-20)35(22-9-10-22)29(36)26-8-4-5-15-33-26/h1-8,11-12,15,21-22,27H,9-10,13-14,16-19H2
• InChIKey: FMPMJVGRKQLTKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.40109
• LogD (pH = 7.4): 5.540234
• Log P: 5.617868
• 摩尔折射率: 134.1808 cm^3
• 极化性: 50.76602 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.56
• LOG S: -5.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8