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

• ChemBase编号: 325426
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(C(=O)CCC(C(=O)NCCN2CCCC2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCN1CCCC1
• InChI: InChI=1S/C19H28N4O2/c24-18-7-6-16(19(25)21-10-14-22-11-3-4-12-22)15-23(18)13-8-17-5-1-2-9-20-17/h1-2,5,9,16H,3-4,6-8,10-15H2,(H,21,25)
• InChIKey: HTFXFIGFDUVASV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.5380335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7365937
• LogD (pH = 7.4): -0.9330548
• Log P: 0.13374816
• 摩尔折射率: 96.7534 cm^3
• 极化性: 37.699104 Å^3
• 极化表面积: 65.54 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: -0.12
• LOG S: -1.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7