1-[1-(propan-2-yl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 433143
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(CC(C(=O)NCCn2nccc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCCn1cccn1
• InChI: InChI=1S/C19H33N5O/c1-16(2)22-12-6-18(7-13-22)23-10-3-5-17(15-23)19(25)20-9-14-24-11-4-8-21-24/h4,8,11,16-18H,3,5-7,9-10,12-15H2,1-2H3,(H,20,25)
• InChIKey: LSGKONXUYTYSFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(propan-2-yl)piperidin-4-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[2-(pyrazol-1-yl)ethyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-[2-(1H-pyrazol-1-yl)ethyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.561557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6989827
• LogD (pH = 7.4): -2.2551157
• Log P: 0.86569107
• 摩尔折射率: 112.5458 cm^3
• 极化性: 39.404747 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.49
• LOG S: -2.03
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5