[(1-{[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine

• ChemBase编号: 662788
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1nc(cn1CC1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)C(=O)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C19H25N5O2/c1-20-11-16-13-24(22-21-16)12-14-6-8-23(9-7-14)19(25)18-10-15-4-2-3-5-17(15)26-18/h2-5,13-14,18,20H,6-12H2,1H3
• InChIKey: WVXGBPZTFVJFML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-{[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(1-{[1-(2,3-dihydro-1-benzofuran-2-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl](methyl)amine
• 别名: 1-(1-{[1-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.69462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3270802
• LogD (pH = 7.4): 0.407157
• Log P: 1.1431004
• 摩尔折射率: 109.6015 cm^3
• 极化性: 37.98848 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.18
• LOG S: -3.26
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5