3-methyl-1-{1-[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 661263
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2cnc(N3CCN(CCC3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)14-20(27)19-6-4-10-26(16-19)22(28)18-7-8-21(23-15-18)25-11-5-9-24(3)12-13-25/h7-8,15,17,19H,4-6,9-14,16H2,1-3H3
• InChIKey: KSLXZZRNAYBSOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-(1-{[6-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 19.919317
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17561312
• LogD (pH = 7.4): 1.5899544
• Log P: 2.6539137
• 摩尔折射率: 113.986 cm^3
• 极化性: 43.008495 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.62
• LOG S: -3.4
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5