N-ethyl-N-(propan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 495946
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(C(C)C)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C(C)C
• InChI: InChI=1S/C22H36N4O/c1-4-26(18(2)3)22(27)20-8-6-12-25(17-20)21-9-13-24(14-10-21)16-19-7-5-11-23-15-19/h5,7,11,15,18,20-21H,4,6,8-10,12-14,16-17H2,1-3H3
• InChIKey: MDWYIJUPOQVFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(propan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-ethyl-N-isopropyl-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8801665
• LogD (pH = 7.4): -0.89420676
• Log P: 1.7233949
• 摩尔折射率: 111.6544 cm^3
• 极化性: 43.54746 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.19
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6