N-cyclopropyl-N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 636699
• 分子式: C29H31F2N3O
• 平均质量: 475.5727464
• 单一同位素质量: 475.24351907
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(ccc(c2)F)F)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1)F
• InChI: InChI=1S/C29H31F2N3O/c30-24-9-12-26(31)23(19-24)20-33-16-13-22(14-17-33)28(18-21-6-2-1-3-7-21)34(25-10-11-25)29(35)27-8-4-5-15-32-27/h1-9,12,15,19,22,25,28H,10-11,13-14,16-18,20H2
• InChIKey: HIQNYHKLBJBINT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2,5-difluorobenzyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.579081
• LogD (pH = 7.4): 5.1735578
• Log P: 5.475166
• 摩尔折射率: 133.9644 cm^3
• 极化性: 51.082645 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: 4.48
• LOG S: -4.87
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8