N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide

• ChemBase编号: 373098
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: N1(CC(NC(=O)CCc2cscc2)CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CCc1cscc1
• InChI: InChI=1S/C21H28N2OS/c24-21(11-10-19-12-15-25-17-19)22-20-9-5-14-23(16-20)13-4-8-18-6-2-1-3-7-18/h1-3,6-7,12,15,17,20H,4-5,8-11,13-14,16H2,(H,22,24)
• InChIKey: OKKDYZBSTAYNQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide
• IUPAC传统名: N-[1-(3-phenylpropyl)piperidin-3-yl]-3-(thiophen-3-yl)propanamide
• 别名: N-[1-(3-phenylpropyl)-3-piperidinyl]-3-(3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.839324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1928295
• LogD (pH = 7.4): 2.9076095
• Log P: 4.19465
• 摩尔折射率: 104.9902 cm^3
• 极化性: 40.76354 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.65
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8