methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 682901
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(noc2c1CCCC2)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1noc2c1CCCC2
• InChI: InChI=1S/C21H30N4O/c1-16-7-8-20(23-13-16)21(9-11-22-12-10-21)15-25(2)14-18-17-5-3-4-6-19(17)26-24-18/h7-8,13,22H,3-6,9-12,14-15H2,1-2H3
• InChIKey: PEYVOOOUZDSDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-[4-(5-methylpyridin-2-yl)piperidin-4-yl]-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4147472
• LogD (pH = 7.4): -0.0063595083
• Log P: 2.8747709
• 摩尔折射率: 105.014 cm^3
• 极化性: 40.227707 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.36
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5