N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide

• ChemBase编号: 572739
• 分子式: C24H33FN4O2
• 平均质量: 428.5428232
• 单一同位素质量: 428.25875454
• SMILES: n1(nc(cc1)C)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cn1ccc(n1)C
• InChI: InChI=1S/C24H33FN4O2/c1-19-8-13-29(26-19)18-24(30)28(17-22-6-4-14-31-22)15-20-9-11-27(12-10-20)16-21-5-2-3-7-23(21)25/h2-3,5,7-8,13,20,22H,4,6,9-12,14-18H2,1H3
• InChIKey: ORRKNBGDGCUIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2-(3-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(3-methyl-1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06660161
• LogD (pH = 7.4): 1.7008575
• Log P: 2.4240398
• 摩尔折射率: 130.6059 cm^3
• 极化性: 45.903217 Å^3
• 极化表面积: 50.6 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: 3.63
• LOG S: -3.59
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8