N-[3-(dimethylamino)propyl]-N-methyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 830959
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CC(N(CCCN(C)C)C)CCC1
• Canonical SMILES: CN(CCCN(C1CCCN(C1)C(=O)c1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C19H33N5O/c1-22(2)11-7-12-23(3)15-8-6-13-24(14-15)19(25)18-16-9-4-5-10-17(16)20-21-18/h15H,4-14H2,1-3H3,(H,20,21)
• InChIKey: FXNRRZBCORGLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N-methyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N-methyl-1-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-amine
• 别名: N,N,N'-trimethyl-N'-[1-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-3-piperidinyl]-1,3-propanediamine

理论计算性质

JChem

• Acid pKa: 13.955425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6163511
• LogD (pH = 7.4): -1.0052245
• Log P: 1.7404337
• 摩尔折射率: 103.8737 cm^3
• 极化性: 39.04031 Å^3
• 极化表面积: 55.47 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: 0.61
• LOG S: -2.25
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 6