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

• ChemBase编号: 700458
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(C(CN(Cc2occc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccco1)CC1CCCN1CC
• InChI: InChI=1S/C21H37N3O2/c1-3-24-10-4-6-20(24)17-23(18-21-7-5-14-26-21)16-19-8-11-22(12-9-19)13-15-25-2/h5,7,14,19-20H,3-4,6,8-13,15-18H2,1-2H3
• InChIKey: WWJMDYYGXJIAHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl](furan-2-ylmethyl){[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl](furan-2-ylmethyl){[1-(2-methoxyethyl)piperidin-4-yl]methyl}amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-(2-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): -4.63759
• LogD (pH = 7.4): -1.5284845
• Log P: 2.2563376
• 摩尔折射率: 108.2831 cm^3
• 极化性: 42.3156 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: 0.45
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 8