1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 477388
• 分子式: C19H34N4O3
• 平均质量: 366.49826
• 单一同位素质量: 366.26309097
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)C1(N)CCC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)C1(N)CCC1
• InChI: InChI=1S/C19H34N4O3/c1-26-13-9-21-17(24)15-4-2-10-23(14-15)16-5-11-22(12-6-16)18(25)19(20)7-3-8-19/h15-16H,2-14,20H2,1H3,(H,21,24)
• InChIKey: MKDZLNLYNKXRGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-aminocyclobutanecarbonyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-aminocyclobutyl)carbonyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -6.851104
• LogD (pH = 7.4): -3.993029
• Log P: -0.7432035
• 摩尔折射率: 100.9124 cm^3
• 极化性: 39.715435 Å^3
• 极化表面积: 87.9 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: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.68
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6