1-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,2,3,6-tetrahydropyridine

• ChemBase编号: 447506
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C(=O)(C1CN(C2CCN(C(=O)C3CC3)CC2)CCC1)N1CC=CCC1
• Canonical SMILES: O=C(N1CCC=CC1)C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C20H31N3O2/c24-19(16-6-7-16)22-13-8-18(9-14-22)23-12-4-5-17(15-23)20(25)21-10-2-1-3-11-21/h1-2,16-18H,3-15H2
• InChIKey: XARCWRUKGRUCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carbonyl]-3,6-dihydro-2H-pyridine
• 别名: 1'-(cyclopropylcarbonyl)-3-(3,6-dihydropyridin-1(2H)-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6515014
• LogD (pH = 7.4): -1.3782641
• Log P: 0.7374457
• 摩尔折射率: 100.0577 cm^3
• 极化性: 38.353123 Å^3
• 极化表面积: 43.86 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: 1.51
• LOG S: -3.01
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3