ethyl 4-{methyl[(3-methylthiophen-2-yl)methyl]amino}piperidine-1-carboxylate

• ChemBase编号: 659002
• 分子式: C15H24N2O2S
• 平均质量: 296.42826
• 单一同位素质量: 296.15584902
• SMILES: N1(C(=O)OCC)CCC(N(Cc2c(ccs2)C)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N(Cc1sccc1C)C
• InChI: InChI=1S/C15H24N2O2S/c1-4-19-15(18)17-8-5-13(6-9-17)16(3)11-14-12(2)7-10-20-14/h7,10,13H,4-6,8-9,11H2,1-3H3
• InChIKey: BOVQGMPXEKWMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{methyl[(3-methylthiophen-2-yl)methyl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{methyl[(3-methylthiophen-2-yl)methyl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{methyl[(3-methyl-2-thienyl)methyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8184372
• LogD (pH = 7.4): 0.45405075
• Log P: 2.570745
• 摩尔折射率: 82.6263 cm^3
• 极化性: 31.857979 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5