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

• ChemBase编号: 753273
• 分子式: C23H31FN4O2
• 平均质量: 414.5162432
• 单一同位素质量: 414.24310447
• SMILES: C(=O)(Cn1nccc1)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)Cn1cccn1
• InChI: InChI=1S/C23H31FN4O2/c24-22-7-2-1-5-20(22)16-26-12-8-19(9-13-26)15-27(17-21-6-3-14-30-21)23(29)18-28-11-4-10-25-28/h1-2,4-5,7,10-11,19,21H,3,6,8-9,12-18H2
• InChIKey: ALTQXYFTSSZNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(pyrazol-1-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(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): -0.19719845
• LogD (pH = 7.4): 1.5694971
• Log P: 2.2926698
• 摩尔折射率: 126.0144 cm^3
• 极化性: 44.14441 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: 3.36
• LOG S: -2.9
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8