N-[(4-fluorophenyl)methyl]-3-{1-[2-(morpholin-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 819408
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1ccc(F)cc1)CC1NCCOC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)CC1NCCOC1
• InChI: InChI=1S/C21H30FN3O3/c22-18-4-1-17(2-5-18)14-24-20(26)6-3-16-7-10-25(11-8-16)21(27)13-19-15-28-12-9-23-19/h1-2,4-5,16,19,23H,3,6-15H2,(H,24,26)
• InChIKey: JSSIZEAWDHJQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(morpholin-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[2-(morpholin-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-[1-(morpholin-3-ylacetyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.9049635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2946458
• LogD (pH = 7.4): 0.42186785
• Log P: 0.99398303
• 摩尔折射率: 104.9436 cm^3
• 极化性: 40.81536 Å^3
• 极化表面积: 70.67 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: 0.16
• LOG S: -3.5
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7