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

• ChemBase编号: 320702
• 分子式: C27H33N3O3
• 平均质量: 447.56922
• 单一同位素质量: 447.25219193
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCC(C1)C(=O)c1cccc(c1)OC(C)C
• InChI: InChI=1S/C27H33N3O3/c1-20(2)33-25-9-4-7-22(16-25)27(31)23-8-5-13-29(18-23)17-21-10-11-26(32-3)24(15-21)19-30-14-6-12-28-30/h4,6-7,9-12,14-16,20,23H,5,8,13,17-19H2,1-3H3
• InChIKey: JVNKLTXVWJXWLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.347065
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1433854
• LogD (pH = 7.4): 3.892544
• Log P: 4.508273
• 摩尔折射率: 142.2555 cm^3
• 极化性: 50.54348 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.99
• LOG S: -4.93
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7