4-phenyl-1-{1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 545167
• 分子式: C25H37N3O
• 平均质量: 395.58078
• 单一同位素质量: 395.29366282
• SMILES: C(=O)(C1CN(C2CCN(CC2)C(C)C)CCC1)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C25H37N3O/c1-20(2)26-17-12-24(13-18-26)28-14-6-9-23(19-28)25(29)27-15-10-22(11-16-27)21-7-4-3-5-8-21/h3-5,7-8,10,20,23-24H,6,9,11-19H2,1-2H3
• InChIKey: VSZKIEMCMYXRHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carbonyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[1-(1-isopropylpiperidin-4-yl)piperidine-3-carbonyl]-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 1'-isopropyl-3-[(4-phenyl-3,6-dihydro-1(2H)-pyridinyl)carbonyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5636315
• LogD (pH = 7.4): -0.10883666
• Log P: 3.0200367
• 摩尔折射率: 121.9317 cm^3
• 极化性: 47.261326 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.09
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3