1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(1-methylpiperidin-4-yl)piperidine

• ChemBase编号: 434336
• 分子式: C20H33N3O
• 平均质量: 331.49552
• 单一同位素质量: 331.26236269
• SMILES: c1(C(=O)N2CCC(C3CCN(CC3)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C20H33N3O/c1-20(2,3)23-14-9-18(15-23)19(24)22-12-7-17(8-13-22)16-5-10-21(4)11-6-16/h9,14-17H,5-8,10-13H2,1-4H3
• InChIKey: MRVVYGXVTTXSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-tert-butyl-1H-pyrrole-3-carbonyl)-4-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 1-(1-tert-butylpyrrole-3-carbonyl)-4-(1-methylpiperidin-4-yl)piperidine
• 别名: 1-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1'-methyl-4,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5561822
• LogD (pH = 7.4): 0.92100596
• Log P: 2.7408347
• 摩尔折射率: 100.756 cm^3
• 极化性: 38.48671 Å^3
• 极化表面积: 28.48 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: 2.15
• LOG S: -3.45
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3