N-(3-hydroxypropyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 769632
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nnn(c1)C1CCN(Cc2[nH]c3c(c2)cccc3)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N6O2/c27-11-3-8-21-20(28)19-14-26(24-23-19)17-6-9-25(10-7-17)13-16-12-15-4-1-2-5-18(15)22-16/h1-2,4-5,12,14,17,22,27H,3,6-11,13H2,(H,21,28)
• InChIKey: MGIFVHLTIBAVFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-1-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3-hydroxypropyl)-1-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724304
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.049524
• LogD (pH = 7.4): -0.27578053
• Log P: 0.6202968
• 摩尔折射率: 119.1069 cm^3
• 极化性: 41.80524 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.9
• LOG S: -4.08
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 7