1-{3-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 324081
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc2c(n1C)cccc2)C1CCN(C(=O)C2CN(C(=O)C)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCC(CC1)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H28N4O2/c1-15(26)25-11-5-6-17(14-25)21(27)24-12-9-16(10-13-24)20-22-18-7-3-4-8-19(18)23(20)2/h3-4,7-8,16-17H,5-6,9-14H2,1-2H3
• InChIKey: KJNVUCPFSKOMKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(1-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(1-methyl-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 2-{1-[(1-acetyl-3-piperidinyl)carbonyl]-4-piperidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0291402
• LogD (pH = 7.4): 1.1867212
• Log P: 1.1891925
• 摩尔折射率: 104.1469 cm^3
• 极化性: 41.30236 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.63
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2