2-cyclopentyl-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 389241
• 分子式: C23H43N3O2
• 平均质量: 393.60642
• 单一同位素质量: 393.33552763
• SMILES: N(C(=O)CC1CCCC1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CC1CCCC1)CC1CCCN1CC
• InChI: InChI=1S/C23H43N3O2/c1-3-25-12-6-9-22(25)19-26(23(27)17-20-7-4-5-8-20)18-21-10-13-24(14-11-21)15-16-28-2/h20-22H,3-19H2,1-2H3
• InChIKey: NCWWNRZNKNIFJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.6236348
• LogD (pH = 7.4): -0.27638707
• Log P: 2.5560472
• 摩尔折射率: 116.7271 cm^3
• 极化性: 45.86055 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.76
• LOG S: -1.66
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8