N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 455974
• 分子式: C26H28N4O3
• 平均质量: 444.52552
• 单一同位素质量: 444.21614078
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCC3Oc4c(OC3)cccc4)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C26H28N4O3/c31-26(19-5-4-12-27-16-19)29-21-6-3-7-22(15-21)30-13-10-20(11-14-30)28-17-23-18-32-24-8-1-2-9-25(24)33-23/h1-9,12,15-16,20,23,28H,10-11,13-14,17-18H2,(H,29,31)
• InChIKey: ZWZHNXFHSTZZHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]piperidin-1-yl}phenyl)pyridine-3-carboxamide
• 别名: N-(3-{4-[(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)amino]-1-piperidinyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693351
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17383783
• LogD (pH = 7.4): 1.0658426
• Log P: 2.9738808
• 摩尔折射率: 128.7362 cm^3
• 极化性: 48.928802 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.37
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6