3-(1-cyclopentylpiperidin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 845666
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CC(CCC(=O)NCc2oc(cc2)C)CCC1)C1CCCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C1CCCC1
• InChI: InChI=1S/C19H30N2O2/c1-15-8-10-18(23-15)13-20-19(22)11-9-16-5-4-12-21(14-16)17-6-2-3-7-17/h8,10,16-17H,2-7,9,11-14H2,1H3,(H,20,22)
• InChIKey: FMAUIMHXRDEVCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentylpiperidin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-(1-cyclopentylpiperidin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-(1-cyclopentyl-3-piperidinyl)-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.274035
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.7369031
• LogD (pH = 7.4): 0.105432145
• Log P: 2.7301204
• 摩尔折射率: 92.7544 cm^3
• 极化性: 36.01276 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.85
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6