1-cyclopropanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine

• ChemBase编号: 530673
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C19H28N4O3/c1-13-20-17(26-21-13)12-14-4-8-22(9-5-14)19(25)16-6-10-23(11-7-16)18(24)15-2-3-15/h14-16H,2-12H2,1H3
• InChIKey: KHIQGHWOEHNMQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89486843
• LogD (pH = 7.4): 0.8948698
• Log P: 0.8948698
• 摩尔折射率: 97.7085 cm^3
• 极化性: 36.881207 Å^3
• 极化表面积: 79.54 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: 0.41
• LOG S: -2.18
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4