N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 316194
• 分子式: C24H35FN4O2
• 平均质量: 430.5587032
• 单一同位素质量: 430.2744046
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)C1CCCC1)Cc1c(F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1F)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H35FN4O2/c25-21-8-4-1-5-19(21)17-29-14-11-26-24(31)22(29)15-23(30)27-16-18-9-12-28(13-10-18)20-6-2-3-7-20/h1,4-5,8,18,20,22H,2-3,6-7,9-17H2,(H,26,31)(H,27,30)
• InChIKey: DMQTYHZLPQQMHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.601739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9068526
• LogD (pH = 7.4): -0.6724337
• Log P: 1.9663309
• 摩尔折射率: 119.5821 cm^3
• 极化性: 46.418987 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 2.93
• LOG S: -2.28
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7