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

• ChemBase编号: 563410
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(C(=O)N2CC(CC=C(C)C)(CO)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)C1(CC1)Cn1cccn1)CC=C(C)C
• InChI: InChI=1S/C19H29N3O2/c1-16(2)5-7-18(15-23)6-3-11-21(13-18)17(24)19(8-9-19)14-22-12-4-10-20-22/h4-5,10,12,23H,3,6-9,11,13-15H2,1-2H3
• InChIKey: SNMWLLUMMMWXRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9193661
• LogD (pH = 7.4): 1.9194987
• Log P: 1.9195004
• 摩尔折射率: 106.6223 cm^3
• 极化性: 36.730347 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.39
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6