3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 493168
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)C1=CCCC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C20H27N3O2/c24-19(22-15-17-4-3-11-21-14-17)8-7-16-9-12-23(13-10-16)20(25)18-5-1-2-6-18/h3-5,11,14,16H,1-2,6-10,12-13,15H2,(H,22,24)
• InChIKey: RJFSLAGOGDSFDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.275399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.493659
• LogD (pH = 7.4): 1.5651863
• Log P: 1.5662
• 摩尔折射率: 98.469 cm^3
• 极化性: 37.766838 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6