N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide

• ChemBase编号: 370494
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: N(C(=O)Cc1cnccc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)Cc1cccnc1)CC1CCCN1CC
• InChI: InChI=1S/C23H38N4O2/c1-3-26-11-5-7-22(26)19-27(23(28)16-21-6-4-10-24-17-21)18-20-8-12-25(13-9-20)14-15-29-2/h4,6,10,17,20,22H,3,5,7-9,11-16,18-19H2,1-2H3
• InChIKey: JPZJRWQNSZQRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(pyridin-3-yl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.927629
• LogD (pH = 7.4): -1.5043734
• Log P: 1.3151796
• 摩尔折射率: 118.1158 cm^3
• 极化性: 46.07319 Å^3
• 极化表面积: 48.91 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: 1.9
• LOG S: -0.63
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8