N-({1-[(2-cyanophenyl)methyl]piperidin-4-yl}methyl)pyridazine-3-carboxamide

• ChemBase编号: 351615
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(c1nnccc1)NCC1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)CNC(=O)c1cccnn1
• InChI: InChI=1S/C19H21N5O/c20-12-16-4-1-2-5-17(16)14-24-10-7-15(8-11-24)13-21-19(25)18-6-3-9-22-23-18/h1-6,9,15H,7-8,10-11,13-14H2,(H,21,25)
• InChIKey: UYEDFKBMBZTOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-cyanophenyl)methyl]piperidin-4-yl}methyl)pyridazine-3-carboxamide
• IUPAC传统名: N-({1-[(2-cyanophenyl)methyl]piperidin-4-yl}methyl)pyridazine-3-carboxamide
• 别名: N-{[1-(2-cyanobenzyl)piperidin-4-yl]methyl}pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.590538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8468619
• LogD (pH = 7.4): 0.84911215
• Log P: 1.3039463
• 摩尔折射率: 97.9708 cm^3
• 极化性: 36.494156 Å^3
• 极化表面积: 81.91 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: 0.55
• LOG S: -2.38
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5