3-cyclopentyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

• ChemBase编号: 477127
• 分子式: C16H30N2O
• 平均质量: 266.4222
• 单一同位素质量: 266.23581359
• SMILES: N1(CC(CCNC(=O)CCC2CCCC2)CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)CCC1CCCC1
• InChI: InChI=1S/C16H30N2O/c1-18-12-4-7-15(13-18)10-11-17-16(19)9-8-14-5-2-3-6-14/h14-15H,2-13H2,1H3,(H,17,19)
• InChIKey: SMDDTRWOKWYCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-cyclopentyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide
• 别名: 3-cyclopentyl-N-[2-(1-methylpiperidin-3-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.392334
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.9311151
• LogD (pH = 7.4): 0.4262026
• Log P: 2.4274669
• 摩尔折射率: 80.01 cm^3
• 极化性: 31.480774 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.48
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6