3-[1-(3-cyclopentylpropyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 374703
• 分子式: C21H38N2O2
• 平均质量: 350.53862
• 单一同位素质量: 350.29332847
• SMILES: N1(CCC(CCC(=O)NCC2OCCC2)CC1)CCCC1CCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)CCCC1CCCC1
• InChI: InChI=1S/C21H38N2O2/c24-21(22-17-20-8-4-16-25-20)10-9-19-11-14-23(15-12-19)13-3-7-18-5-1-2-6-18/h18-20H,1-17H2,(H,22,24)
• InChIKey: HCPZEBDSJZQLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-cyclopentylpropyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(3-cyclopentylpropyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(3-cyclopentylpropyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.950235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23826215
• LogD (pH = 7.4): 0.742972
• Log P: 3.212671
• 摩尔折射率: 102.9427 cm^3
• 极化性: 40.64843 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.07
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9