1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

• ChemBase编号: 552131
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(c(n(nc1C)CC=C)C)CN1CCC(C(=O)O)(Oc2c(OC)cccc2)CC1
• Canonical SMILES: C=CCn1nc(c(c1C)CN1CCC(CC1)(Oc1ccccc1OC)C(=O)O)C
• InChI: InChI=1S/C22H29N3O4/c1-5-12-25-17(3)18(16(2)23-25)15-24-13-10-22(11-14-24,21(26)27)29-20-9-7-6-8-19(20)28-4/h5-9H,1,10-15H2,2-4H3,(H,26,27)
• InChIKey: ICDDNMXLRQTTFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• IUPAC传统名: 1-{[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid
• 别名: 1-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-(2-methoxyphenoxy)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.123426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12573792
• LogD (pH = 7.4): -0.16488166
• Log P: -0.12585925
• 摩尔折射率: 122.9798 cm^3
• 极化性: 42.936855 Å^3
• 极化表面积: 76.82 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: 2.93
• LOG S: -6.68
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 8