4-({1-[1-(1H-indol-5-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)piperazin-2-one

• ChemBase编号: 379162
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(Cc2cc3c([nH]cc3)cc2)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H27N7O/c29-21-15-27(10-7-23-21)13-18-14-28(25-24-18)19-4-8-26(9-5-19)12-16-1-2-20-17(11-16)3-6-22-20/h1-3,6,11,14,19,22H,4-5,7-10,12-13,15H2,(H,23,29)
• InChIKey: WMVKZCNCWUAOPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7060795
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4826195
• LogD (pH = 7.4): -0.77973586
• Log P: 0.61633176
• 摩尔折射率: 123.3236 cm^3
• 极化性: 44.02951 Å^3
• 极化表面积: 82.08 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.67
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5