5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-(pyridin-2-ylmethyl)piperidin-2-one

• ChemBase编号: 441657
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(CC2)CCn2nccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H29N5O2/c28-21-6-5-19(16-26(21)17-20-4-1-2-10-23-20)22(29)25-13-7-18(8-14-25)9-15-27-12-3-11-24-27/h1-4,10-12,18-19H,5-9,13-17H2
• InChIKey: XOEPIAGJFJNKNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-(pyridin-2-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1-(pyridin-2-ylmethyl)piperidin-2-one
• 别名: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-1-(2-pyridinylmethyl)-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.74310464
• LogD (pH = 7.4): 0.76069844
• Log P: 0.76092774
• 摩尔折射率: 121.311 cm^3
• 极化性: 42.500072 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.36
• LOG S: -2.75
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6