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

• ChemBase编号: 724186
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2cnc(N3CCC(CC3)NC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CNC1CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H34N4O2/c1-16(2)13-20(27)18-5-4-10-26(15-18)22(28)17-6-7-21(24-14-17)25-11-8-19(23-3)9-12-25/h6-7,14,16,18-19,23H,4-5,8-13,15H2,1-3H3
• InChIKey: XIOOFFAJFDVPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919302
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9275241
• LogD (pH = 7.4): -0.3685485
• Log P: 2.3905926
• 摩尔折射率: 113.2269 cm^3
• 极化性: 43.008533 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.97
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6