dimethyl[(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 540466
• 分子式: C21H30N6
• 平均质量: 366.5031
• 单一同位素质量: 366.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2[nH]c3c(c2C)cccc3)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C21H30N6/c1-15-17-7-5-6-8-18(17)22-19(15)13-27-11-9-16(10-12-27)21-24-23-20(26(21)4)14-25(2)3/h5-8,16,22H,9-14H2,1-4H3
• InChIKey: WICQJDWBYSTOBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]amine
• 别名: N,N-dimethyl-1-(4-methyl-5-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methanamine

理论计算性质

JChem

• Acid pKa: 16.766685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.062275
• LogD (pH = 7.4): 0.68306744
• Log P: 1.9989116
• 摩尔折射率: 112.7802 cm^3
• 极化性: 43.434593 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.61
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5