1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide

• ChemBase编号: 565481
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)CCC(C(=O)NCCCCc2ncccc2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCCCCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c26-20-8-7-18(17-25(20)12-11-24-13-15-28-16-14-24)21(27)23-10-4-2-6-19-5-1-3-9-22-19/h1,3,5,9,18H,2,4,6-8,10-17H2,(H,23,27)
• InChIKey: VXOSTOVGYOVIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-[4-(pyridin-2-yl)butyl]piperidine-3-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[4-(2-pyridinyl)butyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.658439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9697881
• LogD (pH = 7.4): 0.20151539
• Log P: 0.24268012
• 摩尔折射率: 107.6429 cm^3
• 极化性: 42.00751 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.64
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 9