2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 587143
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c27-20(15-26-21(28)19-8-2-1-6-17(19)12-23-26)24-18-7-4-10-25(14-18)13-16-5-3-9-22-11-16/h1-3,5-6,8-9,11-12,18H,4,7,10,13-15H2,(H,24,27)
• InChIKey: OEGTZJVAGMJLFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-[1-(3-pyridinylmethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.765585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90429467
• LogD (pH = 7.4): 0.73817897
• Log P: 1.0992914
• 摩尔折射率: 107.5637 cm^3
• 极化性: 40.422626 Å^3
• 极化表面积: 77.9 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.06
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5