2-(oxan-2-ylmethoxy)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 582609
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: N1(C(=O)COCC2OCCCC2)CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)COCC1CCCCO1
• InChI: InChI=1S/C18H29N3O3/c22-18(15-23-14-17-4-1-2-13-24-17)20-10-5-16(6-11-20)7-12-21-9-3-8-19-21/h3,8-9,16-17H,1-2,4-7,10-15H2
• InChIKey: ZEHQVHLGPTWSDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxan-2-ylmethoxy)-1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(oxan-2-ylmethoxy)-1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-[2-(1H-pyrazol-1-yl)ethyl]-1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 19.819317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1709219
• LogD (pH = 7.4): 1.1710565
• Log P: 1.1710582
• 摩尔折射率: 103.4888 cm^3
• 极化性: 35.83521 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 1.22
• LOG S: -2.69
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7