methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)benzoate

• ChemBase编号: 477079
• 分子式: C25H41N3O3
• 平均质量: 431.61134
• 单一同位素质量: 431.31479219
• SMILES: N1(C(CN(Cc2ccc(C(=O)OC)cc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C25H41N3O3/c1-4-28-13-5-6-24(28)20-27(18-21-7-9-23(10-8-21)25(29)31-3)19-22-11-14-26(15-12-22)16-17-30-2/h7-10,22,24H,4-6,11-20H2,1-3H3
• InChIKey: BWGGUJCVTBFTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)benzoate
• IUPAC传统名: methyl 4-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)benzoate
• 别名: methyl 4-[([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.1368527
• LogD (pH = 7.4): -1.0438527
• Log P: 3.199568
• 摩尔折射率: 127.9175 cm^3
• 极化性: 49.87032 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -0.25
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 9