N-[(2-methylphenyl)methyl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide

• ChemBase编号: 492884
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(CN2CCOCC2)CCCC1)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(CN1CCCCC1CN1CCOCC1)NCc1ccccc1C
• InChI: InChI=1S/C20H31N3O2/c1-17-6-2-3-7-18(17)14-21-20(24)16-23-9-5-4-8-19(23)15-22-10-12-25-13-11-22/h2-3,6-7,19H,4-5,8-16H2,1H3,(H,21,24)
• InChIKey: IXGPEJPKTWOXQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methylphenyl)methyl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(2-methylphenyl)methyl]-2-[2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
• 别名: N-(2-methylbenzyl)-2-[2-(4-morpholinylmethyl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.680873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39240775
• LogD (pH = 7.4): 1.3741134
• Log P: 2.033058
• 摩尔折射率: 101.3512 cm^3
• 极化性: 39.528816 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.61
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6