N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-3-amine

• ChemBase编号: 714810
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(ncc(cn1)CNC1CN(Cc2cc(OC)ccc2)CCC1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CNC1CCCN(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4OS/c1-3-26-20-22-12-17(13-23-20)11-21-18-7-5-9-24(15-18)14-16-6-4-8-19(10-16)25-2/h4,6,8,10,12-13,18,21H,3,5,7,9,11,14-15H2,1-2H3
• InChIKey: OOINBHGJZIPYOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• IUPAC传统名: N-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperidin-3-amine
• 别名: N-{[2-(ethylthio)-5-pyrimidinyl]methyl}-1-(3-methoxybenzyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25554696
• LogD (pH = 7.4): 1.7447037
• Log P: 3.2191284
• 摩尔折射率: 109.7791 cm^3
• 极化性: 42.628445 Å^3
• 极化表面积: 50.28 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: 1
• Log P: 3.4
• LOG S: -3.19
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6