N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine

• ChemBase编号: 499804
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: n1c(scc1)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1nccs1)Cc1ccncc1
• InChI: InChI=1S/C17H24N4S/c1-2-21(12-15-5-7-18-8-6-15)16-4-3-10-20(13-16)14-17-19-9-11-22-17/h5-9,11,16H,2-4,10,12-14H2,1H3
• InChIKey: STNCXEUGMYVPLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-N-(4-pyridinylmethyl)-1-(1,3-thiazol-2-ylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2998749
• LogD (pH = 7.4): 0.2238999
• Log P: 1.9944196
• 摩尔折射率: 91.5707 cm^3
• 极化性: 35.69289 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -0.58
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5