{[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine

• ChemBase编号: 756227
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: c1(ncc(CN(CC2OCCC2)CC2CCN(CC2)CCOC)cn1)c1cc(ccc1)C
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1cnc(nc1)c1cccc(c1)C)CC1CCCO1
• InChI: InChI=1S/C26H38N4O2/c1-21-5-3-6-24(15-21)26-27-16-23(17-28-26)19-30(20-25-7-4-13-32-25)18-22-8-10-29(11-9-22)12-14-31-2/h3,5-6,15-17,22,25H,4,7-14,18-20H2,1-2H3
• InChIKey: JWKPSAUCRHEMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• IUPAC传统名: {[1-(2-methoxyethyl)piperidin-4-yl]methyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})(oxolan-2-ylmethyl)amine
• 别名: 1-[1-(2-methoxyethyl)-4-piperidinyl]-N-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4677117
• LogD (pH = 7.4): 0.89310145
• Log P: 3.48995
• 摩尔折射率: 141.2846 cm^3
• 极化性: 51.19773 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.52
• LOG S: -2.38
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 9