2-[1-(propan-2-yl)piperidin-4-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one

• ChemBase编号: 570732
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CC2CCN(CC2)C(C)C)Cc2c(CC1)nccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccn2)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H27N3O/c1-14(2)20-9-5-15(6-10-20)12-18(22)21-11-7-17-16(13-21)4-3-8-19-17/h3-4,8,14-15H,5-7,9-13H2,1-2H3
• InChIKey: FXRYVJQNCQREDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)piperidin-4-yl]-1-(5,6,7,8-tetrahydro-1,6-naphthyridin-6-yl)ethan-1-one
• IUPAC传统名: 1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-2-(1-isopropylpiperidin-4-yl)ethanone
• 别名: 6-[(1-isopropyl-4-piperidinyl)acetyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9153419
• LogD (pH = 7.4): -0.48268595
• Log P: 1.4421867
• 摩尔折射率: 88.9156 cm^3
• 极化性: 34.64427 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.87
• LOG S: -1.7
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3