N-(1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}propyl)piperidine-1-carboxamide

• ChemBase编号: 587015
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(noc1C)CN1CC=C(C(NC(=O)N2CCCCC2)CC)CC1
• Canonical SMILES: CCC(C1=CCN(CC1)Cc1noc(n1)C)NC(=O)N1CCCCC1
• InChI: InChI=1S/C18H29N5O2/c1-3-16(20-18(24)23-9-5-4-6-10-23)15-7-11-22(12-8-15)13-17-19-14(2)25-21-17/h7,16H,3-6,8-13H2,1-2H3,(H,20,24)
• InChIKey: FHZVESPCKKTYQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}propyl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3,6-dihydro-2H-pyridin-4-yl}propyl)piperidine-1-carboxamide
• 别名: N-(1-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}propyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.594343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.315703
• LogD (pH = 7.4): 1.6834255
• Log P: 1.6908666
• 摩尔折射率: 98.9857 cm^3
• 极化性: 37.013916 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.86
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 5