1-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 732363
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)Cn2cncc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cn1cncc1)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c29-21(16-26-13-9-23-17-26)27-11-6-20(7-12-27)28-10-3-4-18(15-28)22(30)25-14-19-5-1-2-8-24-19/h1-2,5,8-9,13,17-18,20H,3-4,6-7,10-12,14-16H2,(H,25,30)
• InChIKey: QLVGFZSQUVXSFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(1H-imidazol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[2-(imidazol-1-yl)acetyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(1H-imidazol-1-ylacetyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.4588547
• LogD (pH = 7.4): -2.6797042
• Log P: -0.5423251
• 摩尔折射率: 113.9411 cm^3
• 极化性: 44.11271 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.87
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 6