N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methoxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 507360
• 分子式: C25H32FN3O3
• 平均质量: 441.5382832
• 单一同位素质量: 441.24277012
• SMILES: C(=O)(c1c(nccc1)OC)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: COc1ncccc1C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O3/c1-31-24-22(8-4-12-27-24)25(30)29(18-21-7-5-15-32-21)16-19-10-13-28(14-11-19)17-20-6-2-3-9-23(20)26/h2-4,6,8-9,12,19,21H,5,7,10-11,13-18H2,1H3
• InChIKey: UNNSDFCWIHNGGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methoxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-methoxy-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-methoxy-N-(tetrahydro-2-furanylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.77370363
• LogD (pH = 7.4): 2.5403512
• Log P: 3.263523
• 摩尔折射率: 122.9024 cm^3
• 极化性: 46.90579 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 3.76
• LOG S: -3.8
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7