N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 411583
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1)c1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O2/c1-19-8-9-21(15-27-19)25(30)29(18-23-6-4-14-31-23)16-20-10-12-28(13-11-20)17-22-5-2-3-7-24(22)26/h2-3,5,7-9,15,20,23H,4,6,10-14,16-18H2,1H3
• InChIKey: SCSVEQJTUDGOFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-6-methyl-N-(tetrahydro-2-furanylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4396919
• LogD (pH = 7.4): 2.2345622
• Log P: 2.958107
• 摩尔折射率: 120.7172 cm^3
• 极化性: 46.133553 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.04
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7