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

• ChemBase编号: 481576
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: N(C(=O)c1nc(ccc1)C)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H32FN3O2/c1-19-6-4-10-24(27-19)25(30)29(18-22-8-5-15-31-22)16-20-11-13-28(14-12-20)17-21-7-2-3-9-23(21)26/h2-4,6-7,9-10,20,22H,5,8,11-18H2,1H3
• InChIKey: KTFDRRVXGGXCSB-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-2-carboxamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-6-methyl-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-6-methyl-N-(tetrahydro-2-furanylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8541147
• LogD (pH = 7.4): 2.620785
• Log P: 3.3439572
• 摩尔折射率: 120.3452 cm^3
• 极化性: 46.138687 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: -3.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7