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

• ChemBase编号: 318517
• 分子式: C24H30FN3O2
• 平均质量: 411.5123032
• 单一同位素质量: 411.23220544
• SMILES: C(=O)(c1c(N2CCOCC2)cccc1)N(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C(=O)c1ccccc1N1CCOCC1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H30FN3O2/c1-26(20-8-6-12-27(18-20)17-19-7-2-4-10-22(19)25)24(29)21-9-3-5-11-23(21)28-13-15-30-16-14-28/h2-5,7,9-11,20H,6,8,12-18H2,1H3
• InChIKey: RGQMZRQRHIOMRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6632749
• LogD (pH = 7.4): 3.2343724
• Log P: 3.5121658
• 摩尔折射率: 118.4922 cm^3
• 极化性: 44.56278 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -2.88
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5