1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 560187
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C26H32N4O3/c1-19(2)33-24-8-4-6-21(13-24)26(31)22-7-5-11-29(15-22)14-20-9-10-25(32-3)23(12-20)16-30-18-27-17-28-30/h4,6,8-10,12-13,17-19,22H,5,7,11,14-16H2,1-3H3
• InChIKey: WHUDRYRLXIKDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: (3-isopropoxyphenyl){1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.347065
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4602026
• LogD (pH = 7.4): 3.2088387
• Log P: 3.8217537
• 摩尔折射率: 141.4296 cm^3
• 极化性: 49.656586 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 4.48
• LOG S: -4.02
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7