N,N-diethyl-2-(4-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide

• ChemBase编号: 544863
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(C(=O)N2C(CCc3cc(O)ccc3)CCCC2)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)N1CCCCC1CCc1cccc(c1)O)CC
• InChI: InChI=1S/C22H31N5O3/c1-3-25(4-2)21(29)16-26-15-20(23-24-26)22(30)27-13-6-5-9-18(27)12-11-17-8-7-10-19(28)14-17/h7-8,10,14-15,18,28H,3-6,9,11-13,16H2,1-2H3
• InChIKey: ZOWLCPUJWGYBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-(4-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)acetamide
• IUPAC传统名: N,N-diethyl-2-(4-{2-[2-(3-hydroxyphenyl)ethyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)acetamide
• 别名: N,N-diethyl-2-[4-({2-[2-(3-hydroxyphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.465649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6003056
• LogD (pH = 7.4): 2.5966566
• Log P: 2.6003523
• 摩尔折射率: 126.7773 cm^3
• 极化性: 43.74408 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.63
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6