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

• ChemBase编号: 484093
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: n1n(cc(n1)CO)C1CCN(Cc2[nH]c3c(c2C)cc(cc3)Cl)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)Cc1[nH]c2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C18H22ClN5O/c1-12-16-8-13(19)2-3-17(16)20-18(12)10-23-6-4-15(5-7-23)24-9-14(11-25)21-22-24/h2-3,8-9,15,20,25H,4-7,10-11H2,1H3
• InChIKey: LJFOYESGTQTKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)methanol
• IUPAC传统名: (1-{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)methanol
• 别名: (1-{1-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.9012575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.59598917
• LogD (pH = 7.4): 1.1654603
• Log P: 2.2218606
• 摩尔折射率: 110.4858 cm^3
• 极化性: 38.901947 Å^3
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.18
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 4