1-cyclopropyl-5-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-2-one

• ChemBase编号: 628557
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(CC(C(=O)N2CCC(c3nc4c([nH]3)ccc(c4)C)CC2)CCC1=O)C1CC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CC1
• InChI: InChI=1S/C22H28N4O2/c1-14-2-6-18-19(12-14)24-21(23-18)15-8-10-25(11-9-15)22(28)16-3-7-20(27)26(13-16)17-4-5-17/h2,6,12,15-17H,3-5,7-11,13H2,1H3,(H,23,24)
• InChIKey: QKWRZMAYTYMTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-cyclopropyl-5-[4-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]piperidin-2-one
• 别名: 1-cyclopropyl-5-{[4-(5-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]carbonyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.025658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3537256
• LogD (pH = 7.4): 1.7565907
• Log P: 1.765708
• 摩尔折射率: 106.8569 cm^3
• 极化性: 42.416214 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -4.24
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3