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

• ChemBase编号: 835041
• 分子式: C20H35N5O3
• 平均质量: 393.5236
• 单一同位素质量: 393.27399001
• SMILES: n1c(oc(n1)CN1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C20H35N5O3/c1-15(2)20-23-22-18(28-20)14-24-10-6-17(7-11-24)25-9-4-5-16(13-25)19(26)21-8-12-27-3/h15-17H,4-14H2,1-3H3,(H,21,26)
• InChIKey: VBNZKMJYWAURBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-(1-{[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-[(5-isopropyl-1,3,4-oxadiazol-2-yl)methyl]-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.678187
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6590385
• LogD (pH = 7.4): -2.5560513
• Log P: -0.03858221
• 摩尔折射率: 109.9368 cm^3
• 极化性: 42.027016 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.85
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 8