N-(pyridin-2-ylmethyl)-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 590080
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc[nH]1)NCc1ccccn1
• InChI: InChI=1S/C22H29N5O2/c28-21(25-15-18-6-1-2-10-23-18)17-5-4-12-27(16-17)19-8-13-26(14-9-19)22(29)20-7-3-11-24-20/h1-3,6-7,10-11,17,19,24H,4-5,8-9,12-16H2,(H,25,28)
• InChIKey: OFZRENAILHDMND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1'-(1H-pyrrol-2-ylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.630362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8683383
• LogD (pH = 7.4): -1.5764205
• Log P: 0.53195375
• 摩尔折射率: 111.8975 cm^3
• 极化性: 42.946636 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.24
• LOG S: -1.03
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5