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

• ChemBase编号: 376750
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n1n(cc(n1)CCCO)C1CCN(Cc2n(c3c(c2)cccc3)C)CC1
• Canonical SMILES: OCCCc1nnn(c1)C1CCN(CC1)Cc1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N5O/c1-23-19(13-16-5-2-3-7-20(16)23)15-24-10-8-18(9-11-24)25-14-17(21-22-25)6-4-12-26/h2-3,5,7,13-14,18,26H,4,6,8-12,15H2,1H3
• InChIKey: AAAZBYLGNAKWFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-1-ol
• IUPAC传统名: 3-(1-{1-[(1-methylindol-2-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-1-ol
• 别名: 3-(1-{1-[(1-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.960429
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0631268
• LogD (pH = 7.4): 0.67848873
• Log P: 1.8537445
• 摩尔折射率: 114.9909 cm^3
• 极化性: 40.65674 Å^3
• 极化表面积: 59.11 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: 1
• Log P: 1.11
• LOG S: -1.72
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6