3-[1-(3-cyclopentylpropyl)piperidin-4-yl]-N-cyclopropylpropanamide

• ChemBase编号: 774971
• 分子式: C19H34N2O
• 平均质量: 306.48606
• 单一同位素质量: 306.26711372
• SMILES: N1(CCC(CCC(=O)NC2CC2)CC1)CCCC1CCCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C19H34N2O/c22-19(20-18-8-9-18)10-7-17-11-14-21(15-12-17)13-3-6-16-4-1-2-5-16/h16-18H,1-15H2,(H,20,22)
• InChIKey: DKQYITFZUGDCCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclopentylpropyl)piperidin-4-yl]-N-cyclopropylpropanamide
• IUPAC传统名: 3-[1-(3-cyclopentylpropyl)piperidin-4-yl]-N-cyclopropylpropanamide
• 别名: 3-[1-(3-cyclopentylpropyl)-4-piperidinyl]-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 16.00781
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.19128664
• LogD (pH = 7.4): 0.7899475
• Log P: 3.2596464
• 摩尔折射率: 91.8992 cm^3
• 极化性: 36.279938 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -3.97
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8