N-[(1-cyclopentylpiperidin-3-yl)methyl]-4-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 375259
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H38N4O2/c1-19-22(29-18-24-19)23(28)27(15-14-25-11-5-2-6-12-25)17-20-8-7-13-26(16-20)21-9-3-4-10-21/h18,20-21H,2-17H2,1H3
• InChIKey: FOHCVDDJOSPNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-4-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-4-methyl-N-[2-(piperidin-1-yl)ethyl]-1,3-oxazole-5-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-4-methyl-N-[2-(1-piperidinyl)ethyl]-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7519073
• LogD (pH = 7.4): -0.8442875
• Log P: 2.017177
• 摩尔折射率: 116.8528 cm^3
• 极化性: 44.929565 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.14
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 7