1-[3-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 318238
• 分子式: C25H41N3O2
• 平均质量: 415.61194
• 单一同位素质量: 415.31987757
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC2CCN(CC2)CCOC)CCC1)CC
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C25H41N3O2/c1-4-28-12-6-9-25(28)20-27(19-23-7-5-8-24(17-23)21(2)29)18-22-10-13-26(14-11-22)15-16-30-3/h5,7-8,17,22,25H,4,6,9-16,18-20H2,1-3H3
• InChIKey: MDYQQTDKRUPAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)phenyl]ethanone
• 别名: 1-{3-[([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.054411
• LogD (pH = 7.4): -0.8745396
• Log P: 2.7537384
• 摩尔折射率: 126.295 cm^3
• 极化性: 49.202442 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: 0.21
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9