N-(3-methoxypropyl)-1-methyl-N-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-amine

• ChemBase编号: 847116
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(c2sccc2)ncc(CN(C2CCN(CC2)C)CCCOC)cn1
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H28N4OS/c1-22-9-6-17(7-10-22)23(8-4-11-24-2)15-16-13-20-19(21-14-16)18-5-3-12-25-18/h3,5,12-14,17H,4,6-11,15H2,1-2H3
• InChIKey: AJQUYQACEYOSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-(3-methoxypropyl)-1-methyl-N-{[2-(thiophen-2-yl)pyrimidin-5-yl]methyl}piperidin-4-amine
• 别名: N-(3-methoxypropyl)-1-methyl-N-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8366027
• LogD (pH = 7.4): -0.13158974
• Log P: 1.9578267
• 摩尔折射率: 114.926 cm^3
• 极化性: 40.758533 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.96
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8