1-cyclopentanecarbonyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 681087
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)N(Cc2ncc(cc2)CC)C)CC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)C1CCN(CC1)C(=O)C1CCCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-3-16-8-9-19(22-14-16)15-23(2)20(25)18-10-12-24(13-11-18)21(26)17-6-4-5-7-17/h8-9,14,17-18H,3-7,10-13,15H2,1-2H3
• InChIKey: MUYMVVODVQNLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2969127
• LogD (pH = 7.4): 2.3451266
• Log P: 2.3457801
• 摩尔折射率: 102.4337 cm^3
• 极化性: 39.773247 Å^3
• 极化表面积: 53.51 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: 2.03
• LOG S: -2.24
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5