4-[hydroxy(pyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

• ChemBase编号: 682663
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1c2c(ccc1)CCCC2
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C22H27N3O2/c26-21(20-9-3-4-13-23-20)17-11-14-25(15-12-17)22(27)24-19-10-5-7-16-6-1-2-8-18(16)19/h3-5,7,9-10,13,17,21,26H,1-2,6,8,11-12,14-15H2,(H,24,27)
• InChIKey: LJFMJHSYMGXZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.233669
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3065422
• LogD (pH = 7.4): 3.355245
• Log P: 3.3559062
• 摩尔折射率: 107.0944 cm^3
• 极化性: 40.61381 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.61
• LOG S: -2.79
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 3