2-(1-ethylpiperidin-4-yl)-1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 706409
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CC2CCN(CC2)CC)CCC(Cn2cncc2)CC1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C18H30N4O/c1-2-20-8-3-16(4-9-20)13-18(23)22-10-5-17(6-11-22)14-21-12-7-19-15-21/h7,12,15-17H,2-6,8-11,13-14H2,1H3
• InChIKey: FRRALUDAAABLEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-[4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-[4-(imidazol-1-ylmethyl)piperidin-1-yl]ethanone
• 别名: 1-ethyl-4-{2-[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-oxoethyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9322479
• LogD (pH = 7.4): -0.89778715
• Log P: 0.82478833
• 摩尔折射率: 93.4998 cm^3
• 极化性: 35.961792 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.77
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5