1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase编号: 509751
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H29N5O2/c1-21-9-6-20-17(21)14-22-10-12-24(13-11-22)19(26)16-4-7-23(8-5-16)18(25)15-2-3-15/h6,9,15-16H,2-5,7-8,10-14H2,1H3
• InChIKey: DRHVHEKNRXDAFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-cyclopropanecarbonylpiperidine-4-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[1-(cyclopropylcarbonyl)-4-piperidinyl]carbonyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9425724
• LogD (pH = 7.4): -0.3605812
• Log P: -0.33965462
• 摩尔折射率: 99.4972 cm^3
• 极化性: 38.30201 Å^3
• 极化表面积: 61.68 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: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -3.23
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4