[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 795028
• 分子式: C22H38N4O
• 平均质量: 374.56332
• 单一同位素质量: 374.30456186
• SMILES: N1(C(CN(Cc2cnccc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cccnc1
• InChI: InChI=1S/C22H38N4O/c1-3-26-11-5-7-22(26)19-25(18-21-6-4-10-23-16-21)17-20-8-12-24(13-9-20)14-15-27-2/h4,6,10,16,20,22H,3,5,7-9,11-15,17-19H2,1-2H3
• InChIKey: CFWYRMLOYWBDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-3-ylmethyl)amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.2710657
• LogD (pH = 7.4): -2.140993
• Log P: 1.9784186
• 摩尔折射率: 113.7353 cm^3
• 极化性: 44.569588 Å^3
• 极化表面积: 31.84 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: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: 0.73
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 8