1-(2-methoxyethyl)-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 747389
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N3CCCCC3)CCCCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H37N3O3/c1-27-15-14-23-16-18(8-9-19(23)25)20(26)22-17-21(10-4-2-5-11-21)24-12-6-3-7-13-24/h18H,2-17H2,1H3,(H,22,26)
• InChIKey: BWTRCLPXCDADAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.903648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9592502
• LogD (pH = 7.4): -0.68411165
• Log P: 1.4290953
• 摩尔折射率: 106.6688 cm^3
• 极化性: 41.862995 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6