1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazine

• ChemBase编号: 313557
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: C(=O)(C1CN(C(C)C)CCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O/c1-15(2)23-7-4-5-16(13-23)18(24)22-11-9-21(10-12-22)14-17-19-6-8-20(17)3/h6,8,15-16H,4-5,7,9-14H2,1-3H3
• InChIKey: XQVWOWXKYFGNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(propan-2-yl)piperidine-3-carbonyl]piperazine
• IUPAC传统名: 1-(1-isopropylpiperidine-3-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(1-isopropyl-3-piperidinyl)carbonyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4213312
• LogD (pH = 7.4): -1.6080682
• Log P: 0.5829453
• 摩尔折射率: 96.8402 cm^3
• 极化性: 37.486664 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.72
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4