3-(3-methoxypropyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid

• ChemBase编号: 711552
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(C(=O)N2CC(C(=O)O)(CCC2)CCCOC)(CC1)Cn1nccc1
• Canonical SMILES: COCCCC1(CCCN(C1)C(=O)C1(CC1)Cn1cccn1)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-25-12-3-6-18(16(23)24)5-2-10-20(13-18)15(22)17(7-8-17)14-21-11-4-9-19-21/h4,9,11H,2-3,5-8,10,12-14H2,1H3,(H,23,24)
• InChIKey: VYNNYUDIFQYLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1423693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10591103
• LogD (pH = 7.4): -1.8026575
• Log P: 1.2724037
• 摩尔折射率: 103.2451 cm^3
• 极化性: 35.775467 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.12
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8