1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidine-3-carboxamide

• ChemBase编号: 679550
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(csc2c1cccc2)CN1CC(C(=O)N)(CCC1)C
• Canonical SMILES: NC(=O)C1(C)CCCN(C1)Cc1csc2c1cccc2
• InChI: InChI=1S/C16H20N2OS/c1-16(15(17)19)7-4-8-18(11-16)9-12-10-20-14-6-3-2-5-13(12)14/h2-3,5-6,10H,4,7-9,11H2,1H3,(H2,17,19)
• InChIKey: JNFQBCNPRBZVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzothiophen-3-ylmethyl)-3-methylpiperidine-3-carboxamide
• 别名: 1-(1-benzothien-3-ylmethyl)-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.419111
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.66777676
• LogD (pH = 7.4): 0.40546775
• Log P: 2.768757
• 摩尔折射率: 82.4919 cm^3
• 极化性: 33.23953 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.37
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3