N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)piperidine-3-carboxamide

• ChemBase编号: 728945
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C20H35N5O/c1-16(2)25(15-19-21-9-13-23(19)4)20(26)17-6-5-10-24(14-17)18-7-11-22(3)12-8-18/h9,13,16-18H,5-8,10-12,14-15H2,1-4H3
• InChIKey: OCONXMIJYHCQCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)-N-(propan-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-isopropyl-1'-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.8490376
• LogD (pH = 7.4): -2.105068
• Log P: 0.76263183
• 摩尔折射率: 106.2412 cm^3
• 极化性: 41.170258 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.83
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5