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

• ChemBase编号: 371410
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CCC(C(=O)NCCCn2nccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCn1cccn1
• InChI: InChI=1S/C19H25N5O2/c25-18-7-6-16(15-23(18)14-8-17-5-1-2-9-20-17)19(26)21-10-3-12-24-13-4-11-22-24/h1-2,4-5,9,11,13,16H,3,6-8,10,12,14-15H2,(H,21,26)
• InChIKey: PRNQNEKKAFJVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.309458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.045262266
• LogD (pH = 7.4): -0.0017393216
• Log P: -0.001153156
• 摩尔折射率: 109.0511 cm^3
• 极化性: 37.789433 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.21
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8