N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide

• ChemBase编号: 610694
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: n1c(N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)ccnc1SC
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)c1ccnc(n1)SC
• InChI: InChI=1S/C21H28N4O2S/c1-27-18-7-3-5-17(13-18)14-23-20(26)9-8-16-6-4-12-25(15-16)19-10-11-22-21(24-19)28-2/h3,5,7,10-11,13,16H,4,6,8-9,12,14-15H2,1-2H3,(H,23,26)
• InChIKey: GFWVPYGJEQKUGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[2-(methylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[2-(methylthio)-4-pyrimidinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.073285
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5165343
• LogD (pH = 7.4): 3.8211293
• Log P: 3.82701
• 摩尔折射率: 115.445 cm^3
• 极化性: 43.754898 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.99
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6