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

• ChemBase编号: 346055
• 分子式: C22H37N5O2
• 平均质量: 403.56148
• 单一同位素质量: 403.29472545
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C22H37N5O2/c1-18-21(24-29-23-18)22(28)27(15-14-25-11-5-2-6-12-25)17-19-8-7-13-26(16-19)20-9-3-4-10-20/h19-20H,2-17H2,1H3
• InChIKey: XJZDJIZZNDUKOA-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]-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-4-methyl-N-[2-(piperidin-1-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-4-methyl-N-[2-(1-piperidinyl)ethyl]-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5975318
• LogD (pH = 7.4): -0.6493033
• Log P: 2.12998
• 摩尔折射率: 116.2645 cm^3
• 极化性: 44.07356 Å^3
• 极化表面积: 65.71 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: 6
• 质子供体: 0
• Log P: 3.6
• LOG S: -1.79
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 7