4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 615606
• 分子式: C25H33FN4O2
• 平均质量: 440.5535232
• 单一同位素质量: 440.25875454
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CNC1CCN(CC1)c1ccc(cc1)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C25H33FN4O2/c26-22-3-1-2-20(18-22)19-28-23-8-11-30(12-9-23)24-6-4-21(5-7-24)25(31)27-10-13-29-14-16-32-17-15-29/h1-7,18,23,28H,8-17,19H2,(H,27,31)
• InChIKey: LGXYNFBWPNGUNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 4-(4-{[(3-fluorophenyl)methyl]amino}piperidin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 4-{4-[(3-fluorobenzyl)amino]-1-piperidinyl}-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3934447
• LogD (pH = 7.4): 0.390308
• Log P: 2.4666834
• 摩尔折射率: 126.5407 cm^3
• 极化性: 47.929306 Å^3
• 极化表面积: 56.84 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: 2
• Log P: 3.14
• LOG S: -4.1
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8