1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 817483
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(=O)O)(CN(Cc2n[nH]c(c2)C(C)(C)C)CCC1)CC1CC1
• Canonical SMILES: OC(=O)C1(CCCN(C1)Cc1n[nH]c(c1)C(C)(C)C)CC1CC1
• InChI: InChI=1S/C18H29N3O2/c1-17(2,3)15-9-14(19-20-15)11-21-8-4-7-18(12-21,16(22)23)10-13-5-6-13/h9,13H,4-8,10-12H2,1-3H3,(H,19,20)(H,22,23)
• InChIKey: IKRQATABBPRRIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-(cyclopropylmethyl)piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1571069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.536707
• LogD (pH = 7.4): 0.49237475
• Log P: 0.53646505
• 摩尔折射率: 90.9866 cm^3
• 极化性: 35.258266 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -6.22
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6