3-(1,2,3,6-tetrahydropyridin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 858928
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C(=O)CCN2CC=CCC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1CCC=CC1
• InChI: InChI=1S/C17H22N2O/c20-17(10-14-18-11-4-1-5-12-18)19-13-6-8-15-7-2-3-9-16(15)19/h1-4,7,9H,5-6,8,10-14H2
• InChIKey: KUERJOKZFOJJPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2,3,6-tetrahydropyridin-1-yl)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• 别名: 1-[3-(3,6-dihydropyridin-1(2H)-yl)propanoyl]-1,2,3,4-tetrahydroquinoline

理论计算性质

JChem

• Acid pKa: 19.836504
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6409618
• LogD (pH = 7.4): 1.0840089
• Log P: 2.3323426
• 摩尔折射率: 83.1805 cm^3
• 极化性: 31.621914 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.92
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3