3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide

• ChemBase编号: 565299
• 分子式: C20H31N5O3
• 平均质量: 389.49184
• 单一同位素质量: 389.24268988
• SMILES: n1c(onc1CC1CCN(C(=O)C2CN(C(=O)N(C)C)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H31N5O3/c1-23(2)20(27)25-9-3-4-16(13-25)19(26)24-10-7-14(8-11-24)12-17-21-18(28-22-17)15-5-6-15/h14-16H,3-13H2,1-2H3
• InChIKey: FETIREOMLJRFPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• IUPAC传统名: 3-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-N,N-dimethylpiperidine-1-carboxamide
• 别名: 3-({4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-N,N-dimethyl-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2414904
• LogD (pH = 7.4): 1.2414913
• Log P: 1.2414913
• 摩尔折射率: 106.0246 cm^3
• 极化性: 39.86641 Å^3
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.49
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 4