3-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 571946
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: s1c(ccc1CN1CC(CCC(=O)N)CCC1)c1ccccc1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H24N2OS/c20-19(22)11-8-15-5-4-12-21(13-15)14-17-9-10-18(23-17)16-6-2-1-3-7-16/h1-3,6-7,9-10,15H,4-5,8,11-14H2,(H2,20,22)
• InChIKey: JRBIOCDECAORMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-{1-[(5-phenylthiophen-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: 3-{1-[(5-phenyl-2-thienyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 16.518112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.12877986
• LogD (pH = 7.4): 1.5671515
• Log P: 3.4487474
• 摩尔折射率: 95.7141 cm^3
• 极化性: 38.537514 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.17
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 6