3-(pyridin-3-ylmethoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 431712
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C22H27N3O2/c26-22(24-21-11-3-8-18-7-1-2-10-20(18)21)25-13-5-9-19(15-25)27-16-17-6-4-12-23-14-17/h3-4,6,8,11-12,14,19H,1-2,5,7,9-10,13,15-16H2,(H,24,26)
• InChIKey: YTZJOKCDVPKHML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-ylmethoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(pyridin-3-ylmethoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• 别名: 3-(pyridin-3-ylmethoxy)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6422584
• LogD (pH = 7.4): 3.701581
• Log P: 3.7024066
• 摩尔折射率: 107.5837 cm^3
• 极化性: 40.685917 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.35
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 4