5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 545597
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1c(=O)n(ncc1N1CCC(CC1)CN)CCCc1cnccc1
• Canonical SMILES: NCC1CCN(CC1)c1cnn(c(=O)c1)CCCc1cccnc1
• InChI: InChI=1S/C18H25N5O/c19-12-15-5-9-22(10-6-15)17-11-18(24)23(21-14-17)8-2-4-16-3-1-7-20-13-16/h1,3,7,11,13-15H,2,4-6,8-10,12,19H2
• InChIKey: XMRLADIQVJKVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(pyridin-3-yl)propyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(aminomethyl)piperidin-1-yl]-2-[3-(pyridin-3-yl)propyl]pyridazin-3-one
• 别名: 5-[4-(aminomethyl)-1-piperidinyl]-2-[3-(3-pyridinyl)propyl]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6025515
• LogD (pH = 7.4): -2.0987997
• Log P: 0.51413554
• 摩尔折射率: 96.5633 cm^3
• 极化性: 36.266895 Å^3
• 极化表面积: 74.82 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: 1
• Log P: 0.78
• LOG S: -0.95
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6