N-(2-methoxyethyl)-1-{1-[3-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 388410
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)CCn2cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)CCn1cccc1
• InChI: InChI=1S/C21H34N4O3/c1-28-16-9-22-21(27)18-5-4-12-25(17-18)19-6-14-24(15-7-19)20(26)8-13-23-10-2-3-11-23/h2-3,10-11,18-19H,4-9,12-17H2,1H3,(H,22,27)
• InChIKey: ULMNOFPYTUYZTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[3-(1H-pyrrol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[3-(pyrrol-1-yl)propanoyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[3-(1H-pyrrol-1-yl)propanoyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.81
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.1311922
• LogD (pH = 7.4): -1.85808
• Log P: 0.25779372
• 摩尔折射率: 109.5545 cm^3
• 极化性: 42.529675 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.655609
• 质子受体: 4