1-cyclopropanecarbonyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidine

• ChemBase编号: 638491
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCC(C(=O)N2CCC(Cn3ncc(c3)C)CC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C20H30N4O2/c1-15-12-21-24(13-15)14-16-4-8-22(9-5-16)20(26)18-6-10-23(11-7-18)19(25)17-2-3-17/h12-13,16-18H,2-11,14H2,1H3
• InChIKey: UYPVMQBXDIEZFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-4-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-cyclopropanecarbonyl-4-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}piperidine
• 别名: 1-(cyclopropylcarbonyl)-4-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}carbonyl)piperidine

理论计算性质

Provided by Chembridge

• Log P: 1.27
• LOG S: -2.9
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 111.9396 cm^3
• 极化性: 38.530396 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1220205
• LogD (pH = 7.4): 1.1221433
• Log P: 1.1221448