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

• ChemBase编号: 336794
• 分子式: C28H30N4O
• 平均质量: 438.564
• 单一同位素质量: 438.2419616
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(cn1)CNC1CN(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NCc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C28H30N4O/c1-33-25-11-4-7-21(15-25)19-32-14-6-10-24(20-32)29-16-22-17-30-28(31-18-22)27-13-5-9-23-8-2-3-12-26(23)27/h2-5,7-9,11-13,15,17-18,24,29H,6,10,14,16,19-20H2,1H3
• InChIKey: GDPCTNIIJOCBKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3314164
• LogD (pH = 7.4): 3.3946555
• Log P: 4.8893657
• 摩尔折射率: 144.1377 cm^3
• 极化性: 53.78317 Å^3
• 极化表面积: 50.28 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: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.51
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6