N-cyclopropyl-3-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide

• ChemBase编号: 753767
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)CCc2ccc(cc2)OC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H30N2O3/c1-26-19-10-4-16(5-11-19)7-13-21(25)23-14-2-3-17(15-23)6-12-20(24)22-18-8-9-18/h4-5,10-11,17-18H,2-3,6-9,12-15H2,1H3,(H,22,24)
• InChIKey: VTZPUZPFXGKHTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[3-(4-methoxyphenyl)propanoyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[3-(4-methoxyphenyl)propanoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.827593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2048333
• LogD (pH = 7.4): 2.2048335
• Log P: 2.2048335
• 摩尔折射率: 101.4565 cm^3
• 极化性: 39.58632 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7