1-(2-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 338759
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(C2=CCCN(C2)CCn2cccc2)CCCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCCCC1C1=CCCN(C1)CCn1cccc1
• InChI: InChI=1S/C18H27N3O/c1-16(22)21-12-3-2-8-18(21)17-7-6-11-20(15-17)14-13-19-9-4-5-10-19/h4-5,7,9-10,18H,2-3,6,8,11-15H2,1H3
• InChIKey: QHLYXJLZTCRYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(2-{1-[2-(pyrrol-1-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}piperidin-1-yl)ethanone
• 别名: 5-(1-acetylpiperidin-2-yl)-1-[2-(1H-pyrrol-1-yl)ethyl]-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.3616003
• LogD (pH = 7.4): 0.30069816
• Log P: 1.7481667
• 摩尔折射率: 90.7041 cm^3
• 极化性: 34.77796 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.38
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4