1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 514528
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(=O)CCc2cnccc2)CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CCc1cccnc1
• InChI: InChI=1S/C18H24N4O/c23-18(5-4-17-3-1-9-19-15-17)21-12-6-16(7-13-21)8-14-22-11-2-10-20-22/h1-3,9-11,15-16H,4-8,12-14H2
• InChIKey: VPJSKVXZKYODGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3-oxo-3-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}propyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4512101
• LogD (pH = 7.4): 1.5419341
• Log P: 1.5432581
• 摩尔折射率: 101.3457 cm^3
• 极化性: 34.6442 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.36
• LOG S: -1.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6