1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 616722
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c12[nH]c3c(c2CCCC1C(=O)N1CCC(Cc2n(cnn2)C)CC1)cccc3
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)C(=O)C1CCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C22H27N5O/c1-26-14-23-25-20(26)13-15-9-11-27(12-10-15)22(28)18-7-4-6-17-16-5-2-3-8-19(16)24-21(17)18/h2-3,5,8,14-15,18,24H,4,6-7,9-13H2,1H3
• InChIKey: LHMSVPYIFABLAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-({4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}carbonyl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 16.66606
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0325983
• LogD (pH = 7.4): 2.033528
• Log P: 2.03354
• 摩尔折射率: 111.2394 cm^3
• 极化性: 42.672222 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3