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

• ChemBase编号: 781141
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)CCC(C(=O)NCCCCc2ncccc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCN1CCCC1=O)NCCCCc1ccccn1
• InChI: InChI=1S/C22H32N4O3/c27-20-9-5-14-25(20)15-6-16-26-17-18(10-11-21(26)28)22(29)24-13-4-2-8-19-7-1-3-12-23-19/h1,3,7,12,18H,2,4-6,8-11,13-17H2,(H,24,29)
• InChIKey: QZKLQGQKDWRSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35757577
• LogD (pH = 7.4): -0.031479273
• Log P: -0.024962392
• 摩尔折射率: 110.6003 cm^3
• 极化性: 42.845745 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -2.61
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 10