N-[1-(methoxymethyl)cyclopentyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 826644
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(CC(C(=O)NC2(COC)CCCC2)CCC1)c1ncccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)C1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C18H27N3O2/c1-23-14-18(9-3-4-10-18)20-17(22)15-7-6-12-21(13-15)16-8-2-5-11-19-16/h2,5,8,11,15H,3-4,6-7,9-10,12-14H2,1H3,(H,20,22)
• InChIKey: ZDCSRUTVHNETJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methoxymethyl)cyclopentyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[1-(methoxymethyl)cyclopentyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[1-(methoxymethyl)cyclopentyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.071526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4555992
• LogD (pH = 7.4): 2.2916377
• Log P: 2.3353214
• 摩尔折射率: 90.9363 cm^3
• 极化性: 34.95399 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 1.24
• LOG S: -2.57
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5