1-(2-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 456200
• 分子式: C22H31N5O4
• 平均质量: 429.51264
• 单一同位素质量: 429.2376045
• SMILES: c1(nnn(c1)CCC1N(C(=O)COc2ccc(cc2)OC)CCCC1)C(=O)NC(C)C
• Canonical SMILES: COc1ccc(cc1)OCC(=O)N1CCCCC1CCn1nnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C22H31N5O4/c1-16(2)23-22(29)20-14-26(25-24-20)13-11-17-6-4-5-12-27(17)21(28)15-31-19-9-7-18(30-3)8-10-19/h7-10,14,16-17H,4-6,11-13,15H2,1-3H3,(H,23,29)
• InChIKey: BTCXOFZFSMRBPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-2-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-isopropyl-1-(2-{1-[2-(4-methoxyphenoxy)acetyl]piperidin-2-yl}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isopropyl-1-(2-{1-[(4-methoxyphenoxy)acetyl]-2-piperidinyl}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.850218
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8286436
• LogD (pH = 7.4): 1.8286302
• Log P: 1.8286438
• 摩尔折射率: 127.4821 cm^3
• 极化性: 44.51743 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.2
• LOG S: -4.63
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7