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

• ChemBase编号: 629409
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)O)(CN(Cc2cn(nc2)CC=C)CCC1)CC1CC1
• Canonical SMILES: C=CCn1ncc(c1)CN1CCCC(C1)(CC1CC1)C(=O)O
• InChI: InChI=1S/C17H25N3O2/c1-2-7-20-12-15(10-18-20)11-19-8-3-6-17(13-19,16(21)22)9-14-4-5-14/h2,10,12,14H,1,3-9,11,13H2,(H,21,22)
• InChIKey: KSJJVGQYNVCGRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3665478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16093983
• LogD (pH = 7.4): -0.16435076
• Log P: -0.15930042
• 摩尔折射率: 97.3441 cm^3
• 极化性: 33.253323 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 2.06
• LOG S: -5.24
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7