N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 849935
• 分子式: C19H36N4O
• 平均质量: 336.51534
• 单一同位素质量: 336.28891179
• SMILES: N1(CC2(CCN(CC2)C)C)CC(CNC(=O)CN2CCCC2)CC1
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCC(C1)CNC(=O)CN1CCCC1
• InChI: InChI=1S/C19H36N4O/c1-19(6-11-21(2)12-7-19)16-23-10-5-17(14-23)13-20-18(24)15-22-8-3-4-9-22/h17H,3-16H2,1-2H3,(H,20,24)
• InChIKey: OXEAPDOZYJNGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-({1-[(1,4-dimethylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)-2-pyrrolidin-1-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.889139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -8.47043
• LogD (pH = 7.4): -4.2259436
• Log P: 0.44048634
• 摩尔折射率: 100.5691 cm^3
• 极化性: 39.330006 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.35
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6