N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 553002
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(N2CCC(N(CC3CN(CC3)CCOC)C)CC2)ncccn1
• Canonical SMILES: COCCN1CCC(C1)CN(C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H31N5O/c1-21(14-16-4-9-22(15-16)12-13-24-2)17-5-10-23(11-6-17)18-19-7-3-8-20-18/h3,7-8,16-17H,4-6,9-15H2,1-2H3
• InChIKey: MNZJNNBJIPQRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methyl-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.7062335
• LogD (pH = 7.4): -2.5381029
• Log P: 0.90079087
• 摩尔折射率: 99.1608 cm^3
• 极化性: 37.747547 Å^3
• 极化表面积: 44.73 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: 0
• Log P: 1.41
• LOG S: -1.83
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 7