3-(4-methoxy-2-methylbenzoyl)-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 763842
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(n(nc1)CC=C)C)CN1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: C=CCn1ncc(c1C)CN1CCCC(C1)C(=O)c1ccc(cc1C)OC
• InChI: InChI=1S/C22H29N3O2/c1-5-10-25-17(3)19(13-23-25)15-24-11-6-7-18(14-24)22(26)21-9-8-20(27-4)12-16(21)2/h5,8-9,12-13,18H,1,6-7,10-11,14-15H2,2-4H3
• InChIKey: NHYLGPHUZDEQJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-2-methylbenzoyl)-1-{[5-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 3-(4-methoxy-2-methylbenzoyl)-1-{[5-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}piperidine
• 别名: {1-[(1-allyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.779957
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.330724
• LogD (pH = 7.4): 3.062626
• Log P: 3.6123211
• 摩尔折射率: 121.3659 cm^3
• 极化性: 41.798706 Å^3
• 极化表面积: 47.36 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.86
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7