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

• ChemBase编号: 708562
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(C(CN(Cc2cocc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cocc1
• InChI: InChI=1S/C21H37N3O2/c1-3-24-9-4-5-21(24)17-23(16-20-8-13-26-18-20)15-19-6-10-22(11-7-19)12-14-25-2/h8,13,18-19,21H,3-7,9-12,14-17H2,1-2H3
• InChIKey: VZNQKXPKGXAFOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.860947
• LogD (pH = 7.4): -1.7168583
• Log P: 2.3363364
• 摩尔折射率: 108.4056 cm^3
• 极化性: 42.314823 Å^3
• 极化表面积: 32.09 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: 3.35
• LOG S: 0.83
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 8