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

• ChemBase编号: 467455
• 分子式: C25H36FN3O3
• 平均质量: 445.5700432
• 单一同位素质量: 445.27407025
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F)CN1CCCCC1=O
• InChI: InChI=1S/C25H36FN3O3/c26-23-8-2-1-6-21(23)17-27-13-10-20(11-14-27)16-29(18-22-7-5-15-32-22)25(31)19-28-12-4-3-9-24(28)30/h1-2,6,8,20,22H,3-5,7,9-19H2
• InChIKey: IDNFIJWEOUWREY-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-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2-(2-oxo-1-piperidinyl)-N-(tetrahydro-2-furanylmethyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.64
• LOG S: -2.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 122.8086 cm^3
• 极化性: 47.437737 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
• Acid pKa: 19.45058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50955653
• LogD (pH = 7.4): 1.257028
• Log P: 1.9801992