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

• ChemBase编号: 694476
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)C2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C18H31N5O/c1-15(2)22-7-4-16(5-8-22)18(24)23-12-10-21(11-13-23)14-17-19-6-9-20(17)3/h6,9,15-16H,4-5,7-8,10-14H2,1-3H3
• InChIKey: HGHZOGSSASDUQO-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-4-carbonyl]piperazine
• IUPAC传统名: 1-(1-isopropylpiperidine-4-carbonyl)-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-[(1-isopropyl-4-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): -3.5111752
• LogD (pH = 7.4): -1.5202733
• Log P: 0.4270378
• 摩尔折射率: 96.9942 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: 1.22
• LOG S: -2.67
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4