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

• ChemBase编号: 464580
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2Oc3c(C2)cccc3)CC1)C(N)(C)C
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C19H25N5O2/c1-19(2,20)17-12-24(22-21-17)14-7-9-23(10-8-14)18(25)16-11-13-5-3-4-6-15(13)26-16/h3-6,12,14,16H,7-11,20H2,1-2H3
• InChIKey: UABOIWUDEPSIEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.693592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5673023
• LogD (pH = 7.4): -0.08754847
• Log P: 1.2514493
• 摩尔折射率: 109.2161 cm^3
• 极化性: 38.06656 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.98
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 3