2-methyl-1-{4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 685561
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(C(=O)C(C)C)CCC(N2CCN(c3cc(ncc3)C)CCC2)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C1CCN(CC1)C(=O)C(C)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)20(25)24-11-6-18(7-12-24)22-9-4-10-23(14-13-22)19-5-8-21-17(3)15-19/h5,8,15-16,18H,4,6-7,9-14H2,1-3H3
• InChIKey: DQNDSJLMHBOUJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-methyl-1-{4-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(1-isobutyrylpiperidin-4-yl)-4-(2-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.053718
• LogD (pH = 7.4): -1.1609049
• Log P: 1.3992894
• 摩尔折射率: 102.7604 cm^3
• 极化性: 39.39037 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 2.47
• LOG S: -3.82
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3