1-(1-benzothiophen-3-ylmethyl)-N-methylpiperidine-2-carboxamide

• ChemBase编号: 548986
• 分子式: C16H20N2OS
• 平均质量: 288.4078
• 单一同位素质量: 288.12963427
• SMILES: c1(csc2c1cccc2)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1csc2c1cccc2
• InChI: InChI=1S/C16H20N2OS/c1-17-16(19)14-7-4-5-9-18(14)10-12-11-20-15-8-3-2-6-13(12)15/h2-3,6,8,11,14H,4-5,7,9-10H2,1H3,(H,17,19)
• InChIKey: NXCBUGPZZDXYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophen-3-ylmethyl)-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-(1-benzothiophen-3-ylmethyl)-N-methylpiperidine-2-carboxamide
• 别名: 1-(1-benzothien-3-ylmethyl)-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.847682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.18952209
• LogD (pH = 7.4): 1.9614356
• Log P: 2.7477067
• 摩尔折射率: 82.6316 cm^3
• 极化性: 33.23953 Å^3
• 极化表面积: 32.34 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: 3.31
• LOG S: -4.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3