3-(3,4-dimethoxybenzoyl)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase编号: 624855
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: n1(nccc1)c1cc(c(CN2CC(C(=O)c3cc(c(cc3)OC)OC)CCC2)cc1)C
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C25H29N3O3/c1-18-14-22(28-13-5-11-26-28)9-7-20(18)16-27-12-4-6-21(17-27)25(29)19-8-10-23(30-2)24(15-19)31-3/h5,7-11,13-15,21H,4,6,12,16-17H2,1-3H3
• InChIKey: RQPIKXYYWCSHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidine
• 别名: (3,4-dimethoxyphenyl){1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.54042
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2915983
• LogD (pH = 7.4): 3.039692
• Log P: 4.181797
• 摩尔折射率: 122.975 cm^3
• 极化性: 47.543667 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.53
• LOG S: -4.22
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5