2-methoxy-N-[3-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase编号: 317336
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(N2CCC(NCc3c(C)cccc3)CC2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)N1CCC(CC1)NCc1ccccc1C
• InChI: InChI=1S/C27H31N3O2/c1-20-8-3-4-9-21(20)19-28-22-14-16-30(17-15-22)24-11-7-10-23(18-24)29-27(31)25-12-5-6-13-26(25)32-2/h3-13,18,22,28H,14-17,19H2,1-2H3,(H,29,31)
• InChIKey: YUWOITMUGJXOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[3-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC传统名: 2-methoxy-N-[3-(4-{[(2-methylphenyl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• 别名: 2-methoxy-N-(3-{4-[(2-methylbenzyl)amino]-1-piperidinyl}phenyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.982469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6880461
• LogD (pH = 7.4): 2.5455172
• Log P: 4.897156
• 摩尔折射率: 132.2935 cm^3
• 极化性: 49.824768 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 4.78
• LOG S: -5.99
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6