N-cyclopropyl-N-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide

• ChemBase编号: 501480
• 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(Cc2cc(c(cc2)F)F)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc(c(c1)F)F)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C29H31F2N3O/c30-25-12-9-22(18-26(25)31)20-33-16-13-23(14-17-33)28(19-21-6-2-1-3-7-21)34(24-10-11-24)29(35)27-8-4-5-15-32-27/h1-9,12,15,18,23-24,28H,10-11,13-14,16-17,19-20H2
• InChIKey: LLYQYPRIKJROMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-(1-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(3,4-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): 3.3957112
• LogD (pH = 7.4): 5.0674806
• Log P: 5.475166
• 摩尔折射率: 133.9644 cm^3
• 极化性: 51.080204 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: 4.41
• LOG S: -5.0
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8