1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidine-3-carbonitrile

• ChemBase编号: 715848
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(cc(sc1)CN1CC(C#N)CCC1)CN(C)C
• Canonical SMILES: N#CC1CCCN(C1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C14H21N3S/c1-16(2)8-13-6-14(18-11-13)10-17-5-3-4-12(7-15)9-17/h6,11-12H,3-5,8-10H2,1-2H3
• InChIKey: QPYKJTULDLHXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidine-3-carbonitrile
• 别名: 1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6577624
• LogD (pH = 7.4): 1.0557874
• Log P: 2.0558877
• 摩尔折射率: 77.2405 cm^3
• 极化性: 29.553982 Å^3
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.33
• 极化表面积: 30.27 Å^2
• 可自由旋转的化学键: 4