N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxan-4-amine

• ChemBase编号: 501867
• 分子式: C21H41N3O2
• 平均质量: 367.56914
• 单一同位素质量: 367.31987757
• SMILES: N(CC1N(CCC1)CC)(CC1CCN(CC1)CCOC)C1CCOCC1
• Canonical SMILES: COCCN1CCC(CC1)CN(C1CCOCC1)CC1CCCN1CC
• InChI: InChI=1S/C21H41N3O2/c1-3-23-10-4-5-21(23)18-24(20-8-14-26-15-9-20)17-19-6-11-22(12-7-19)13-16-25-2/h19-21H,3-18H2,1-2H3
• InChIKey: STUAFXWFWARJIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxan-4-amine
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}oxan-4-amine
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -6.10982
• LogD (pH = 7.4): -3.5575652
• Log P: 1.432804
• 摩尔折射率: 109.7551 cm^3
• 极化性: 43.190323 Å^3
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.94
• LOG S: 1.22
• 极化表面积: 28.18 Å^2
• 可自由旋转的化学键: 7