1-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 527224
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(scc(c1)CN1CC(N(Cc2ccncc2)CC)CCC1)C(=O)C
• Canonical SMILES: CCN(C1CCCN(C1)Cc1csc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C20H27N3OS/c1-3-23(13-17-6-8-21-9-7-17)19-5-4-10-22(14-19)12-18-11-20(16(2)24)25-15-18/h6-9,11,15,19H,3-5,10,12-14H2,1-2H3
• InChIKey: PXIQJZZFGKALFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinyl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17540178
• LogD (pH = 7.4): 1.592219
• Log P: 2.732989
• 摩尔折射率: 104.328 cm^3
• 极化性: 40.31873 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -1.39
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6