[3-(2-methoxyethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl]methanol

• ChemBase编号: 633928
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(C(=O)N2CC(CO)(CCC2)CCOC)(CC1)Cn1nccc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H27N3O3/c1-23-11-7-16(14-21)4-2-9-19(12-16)15(22)17(5-6-17)13-20-10-3-8-18-20/h3,8,10,21H,2,4-7,9,11-14H2,1H3
• InChIKey: NSVISKMMSGCCEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(2-methoxyethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl]methanol
• IUPAC传统名: [3-(2-methoxyethyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-3-yl]methanol
• 别名: (3-(2-methoxyethyl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.066491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35523713
• LogD (pH = 7.4): 0.35536963
• Log P: 0.35537133
• 摩尔折射率: 98.7016 cm^3
• 极化性: 34.006508 Å^3
• 极化表面积: 67.59 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: -0.18
• LOG S: -2.7
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7