[1-(1-{[1-(3-chlorophenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 845937
• 分子式: C19H23ClN6
• 平均质量: 370.87912
• 单一同位素质量: 370.16727245
• SMILES: n1n(cc(n1)CN)C1CCN(Cc2n(c3cc(Cl)ccc3)ccc2)CC1
• Canonical SMILES: NCc1nnn(c1)C1CCN(CC1)Cc1cccn1c1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN6/c20-15-3-1-4-18(11-15)25-8-2-5-19(25)14-24-9-6-17(7-10-24)26-13-16(12-21)22-23-26/h1-5,8,11,13,17H,6-7,9-10,12,14,21H2
• InChIKey: OZQIUKIVORRQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-{[1-(3-chlorophenyl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-(1-{[1-(3-chlorophenyl)pyrrol-2-yl]methyl}piperidin-4-yl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-(1-{[1-(3-chlorophenyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.844573
• LogD (pH = 7.4): 0.5829428
• Log P: 2.464314
• 摩尔折射率: 125.768 cm^3
• 极化性: 40.825123 Å^3
• 极化表面积: 64.9 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: 1.99
• LOG S: -2.6
• 极化表面积: 64.9 Å^2
• 可自由旋转的化学键: 5