3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 699052
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(=O)C2=CCCC2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C22H30N2O3/c1-27-20-10-4-6-18(14-20)15-23-21(25)12-11-17-7-5-13-24(16-17)22(26)19-8-2-3-9-19/h4,6,8,10,14,17H,2-3,5,7,9,11-13,15-16H2,1H3,(H,23,25)
• InChIKey: PBZUNGLPXNBVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(cyclopent-1-ene-1-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-[1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl]-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.476103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7041526
• LogD (pH = 7.4): 2.704155
• Log P: 2.704155
• 摩尔折射率: 107.0121 cm^3
• 极化性: 41.183113 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.86
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6