3-cyclopentyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide

• ChemBase编号: 726207
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCC2CCCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCC1CCCC1
• InChI: InChI=1S/C19H35N3O/c1-21-13-10-18(11-14-21)22-12-4-7-17(15-22)20-19(23)9-8-16-5-2-3-6-16/h16-18H,2-15H2,1H3,(H,20,23)
• InChIKey: VZTRHOCXGFPNSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• IUPAC传统名: 3-cyclopentyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]propanamide
• 别名: 3-cyclopentyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 16.151945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.8072522
• LogD (pH = 7.4): -0.15293278
• Log P: 2.0065067
• 摩尔折射率: 95.8213 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: 2.7
• LOG S: -2.36
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5