N-{2-[1-(cyclopentylmethyl)piperidin-3-yl]ethyl}oxane-4-carboxamide

• ChemBase编号: 784545
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: N1(CC2CCCC2)CC(CCNC(=O)C2CCOCC2)CCC1
• Canonical SMILES: O=C(C1CCOCC1)NCCC1CCCN(C1)CC1CCCC1
• InChI: InChI=1S/C19H34N2O2/c22-19(18-8-12-23-13-9-18)20-10-7-17-6-3-11-21(15-17)14-16-4-1-2-5-16/h16-18H,1-15H2,(H,20,22)
• InChIKey: DTPVTNINGIYTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(cyclopentylmethyl)piperidin-3-yl]ethyl}oxane-4-carboxamide
• IUPAC传统名: N-{2-[1-(cyclopentylmethyl)piperidin-3-yl]ethyl}oxane-4-carboxamide
• 别名: N-{2-[1-(cyclopentylmethyl)piperidin-3-yl]ethyl}tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.14611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2718208
• LogD (pH = 7.4): -0.74075603
• Log P: 2.2160838
• 摩尔折射率: 94.1274 cm^3
• 极化性: 36.963375 Å^3
• 极化表面积: 41.57 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: 2.37
• LOG S: -3.58
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6