({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(oxan-2-ylmethyl)amine

• ChemBase编号: 482939
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: c1(cc(c(cc1C)C)CN(CC1OCCCC1)C)CN1CCN(CC1)C
• Canonical SMILES: CN(Cc1cc(CN2CCN(CC2)C)c(cc1C)C)CC1CCCCO1
• InChI: InChI=1S/C22H37N3O/c1-18-13-19(2)21(16-25-10-8-23(3)9-11-25)14-20(18)15-24(4)17-22-7-5-6-12-26-22/h13-14,22H,5-12,15-17H2,1-4H3
• InChIKey: LTJYMWYIQOCMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(oxan-2-ylmethyl)amine
• IUPAC传统名: ({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3160532
• LogD (pH = 7.4): 1.122898
• Log P: 3.5931594
• 摩尔折射率: 112.1316 cm^3
• 极化性: 43.48422 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.72
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6