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

• ChemBase编号: 590802
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)C(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C21H29N5O/c1-17-13-23-26(15-17)16-18-6-11-25(12-7-18)21(27)20(24-9-2-3-10-24)19-5-4-8-22-14-19/h4-5,8,13-15,18,20H,2-3,6-7,9-12,16H2,1H3
• InChIKey: NSHUOECWTTVUSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidin-1-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-[2-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-piperidinyl}-2-oxo-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): -0.3467767
• LogD (pH = 7.4): 1.2908165
• Log P: 1.6448814
• 摩尔折射率: 117.7139 cm^3
• 极化性: 40.886307 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.0
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5