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

• ChemBase编号: 364510
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C21H29N5O/c27-21(20(24-11-1-2-12-24)19-5-3-9-22-17-19)25-14-6-18(7-15-25)8-16-26-13-4-10-23-26/h3-5,9-10,13,17-18,20H,1-2,6-8,11-12,14-16H2
• InChIKey: WPCGUCJGSQWTNC-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}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-[2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}-1-(1-pyrrolidinyl)ethyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4935959
• LogD (pH = 7.4): 1.14401
• Log P: 1.498075
• 摩尔折射率: 117.3507 cm^3
• 极化性: 40.96402 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.77
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6