3-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide

• ChemBase编号: 818128
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)C1CCCC1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C21H30N2O3/c1-26-19-8-4-7-18(15-19)22-20(24)10-9-16-11-13-23(14-12-16)21(25)17-5-2-3-6-17/h4,7-8,15-17H,2-3,5-6,9-14H2,1H3,(H,22,24)
• InChIKey: NZGXTBPGFJIFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• IUPAC传统名: 3-(1-cyclopentanecarbonylpiperidin-4-yl)-N-(3-methoxyphenyl)propanamide
• 别名: 3-[1-(cyclopentylcarbonyl)-4-piperidinyl]-N-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.068908
• LogD (pH = 7.4): 3.0689087
• Log P: 3.0689087
• 摩尔折射率: 103.159 cm^3
• 极化性: 39.575874 Å^3
• 极化表面积: 58.64 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: 2.51
• LOG S: -4.56
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5