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

• ChemBase编号: 730364
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: N1(C(=O)CCC1)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CN1CCCC1=O
• InChI: InChI=1S/C24H34FN3O3/c25-22-7-2-1-5-20(22)16-26-12-9-19(10-13-26)15-28(17-21-6-4-14-31-21)24(30)18-27-11-3-8-23(27)29/h1-2,5,7,19,21H,3-4,6,8-18H2
• InChIKey: SESJKFBIOSIQFX-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-(2-oxopyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.450571
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9541252
• LogD (pH = 7.4): 0.81245935
• Log P: 1.5356306
• 摩尔折射率: 118.2076 cm^3
• 极化性: 45.601368 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8