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

• ChemBase编号: 835520
• 分子式: C27H37FN4O2
• 平均质量: 468.6066832
• 单一同位素质量: 468.29005466
• SMILES: N1(c2ccc(C(=O)NCc3c(F)cccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)NCc1ccccc1F
• InChI: InChI=1S/C27H37FN4O2/c1-27(2,32-15-17-34-18-16-32)20-30-23-11-13-31(14-12-23)24-9-7-21(8-10-24)26(33)29-19-22-5-3-4-6-25(22)28/h3-10,23,30H,11-20H2,1-2H3,(H,29,33)
• InChIKey: MQZYRWKFSBUBBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570497
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18692416
• LogD (pH = 7.4): 0.41409272
• Log P: 3.163835
• 摩尔折射率: 135.5977 cm^3
• 极化性: 51.609814 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: 3.87
• LOG S: -4.66
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8