N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

• ChemBase编号: 854751
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(CC(CNC(=O)C2CCCCC2)CC1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CN1CCC(C1)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C19H35N3O/c1-21-10-7-16(8-11-21)14-22-12-9-17(15-22)13-20-19(23)18-5-3-2-4-6-18/h16-18H,2-15H2,1H3,(H,20,23)
• InChIKey: XJYDHDVTJMARBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• IUPAC传统名: N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide
• 别名: N-({1-[(1-methylpiperidin-4-yl)methyl]pyrrolidin-3-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 16.101435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6877713
• LogD (pH = 7.4): -2.2204745
• Log P: 1.8786918
• 摩尔折射率: 96.4032 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.52
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5