2-(1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase编号: 497819
• 分子式: C22H32N6
• 平均质量: 380.52968
• 单一同位素质量: 380.26884505
• SMILES: c1(nnn(c1)C1CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)C(N)(C)C
• Canonical SMILES: CC(N1CCC(CC1)n1nnc(c1)C(N)(C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H32N6/c1-16(8-9-17-14-24-20-7-5-4-6-19(17)20)27-12-10-18(11-13-27)28-15-21(25-26-28)22(2,3)23/h4-7,14-16,18,24H,8-13,23H2,1-3H3
• InChIKey: ZPYOEFCIYNDCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC传统名: 2-(1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• 别名: 2-(1-{1-[3-(1H-indol-3-yl)-1-methylpropyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.964358
• LogD (pH = 7.4): -0.20812984
• Log P: 3.2288465
• 摩尔折射率: 125.4018 cm^3
• 极化性: 45.358208 Å^3
• 极化表面积: 75.76 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: 2
• Log P: 1.96
• LOG S: -2.64
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 6