3-methyl-1-[1-(6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 489737
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2cnc(NCCN3CCCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCN1CCCC1)C
• InChI: InChI=1S/C22H34N4O2/c1-17(2)14-20(27)19-6-5-12-26(16-19)22(28)18-7-8-21(24-15-18)23-9-13-25-10-3-4-11-25/h7-8,15,17,19H,3-6,9-14,16H2,1-2H3,(H,23,24)
• InChIKey: YXPLQBQHAXRWPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{[2-(pyrrolidin-1-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-[1-({6-[(2-pyrrolidin-1-ylethyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 19.919176
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.503472
• LogD (pH = 7.4): 1.2069573
• Log P: 2.5360107
• 摩尔折射率: 114.3958 cm^3
• 极化性: 43.009144 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8