1-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 837494
• 分子式: C21H33N5O4
• 平均质量: 419.51782
• 单一同位素质量: 419.25325456
• SMILES: c1(CC(=O)N2CCC(N3CCC(C(=O)NCC4OCCC4)CC3)CC2)nonc1C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1nonc1C)NCC1CCCO1
• InChI: InChI=1S/C21H33N5O4/c1-15-19(24-30-23-15)13-20(27)26-10-6-17(7-11-26)25-8-4-16(5-9-25)21(28)22-14-18-3-2-12-29-18/h16-18H,2-14H2,1H3,(H,22,28)
• InChIKey: MFEOPMSFJRFRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.0167785
• LogD (pH = 7.4): -2.5599637
• Log P: -0.70729136
• 摩尔折射率: 112.3779 cm^3
• 极化性: 42.880783 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.13
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6