2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-1-(piperazin-1-yl)ethan-1-one

• ChemBase编号: 657393
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: C(=O)(N1CCNCC1)CN1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCNCC1)CN1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C17H29N5O/c1-20-11-9-19-16(20)6-5-15-4-2-3-10-22(15)14-17(23)21-12-7-18-8-13-21/h9,11,15,18H,2-8,10,12-14H2,1H3
• InChIKey: WIJHSWCDYISNLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidin-1-yl}-1-(piperazin-1-yl)ethan-1-one
• IUPAC传统名: 2-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl}-1-(piperazin-1-yl)ethanone
• 别名: 1-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}acetyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6845016
• LogD (pH = 7.4): -1.4233866
• Log P: 0.111286685
• 摩尔折射率: 91.5014 cm^3
• 极化性: 35.570354 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 0.38
• LOG S: -1.85
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5