N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide

• ChemBase编号: 783067
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c1(C(=O)NCCC2Oc3c(OC2)cccc3)cnc(N[C@@H]2CC[C@H](CC2)O)cc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H27N3O4/c26-17-8-6-16(7-9-17)25-21-10-5-15(13-24-21)22(27)23-12-11-18-14-28-19-3-1-2-4-20(19)29-18/h1-5,10,13,16-18,26H,6-9,11-12,14H2,(H,23,27)(H,24,25)/t16-,17-,18?
• InChIKey: IDINUUSXMCKTQN-JHJOSGQCSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-[(trans-4-hydroxycyclohexyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.542434
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.6210341
• LogD (pH = 7.4): 1.742448
• Log P: 1.7442576
• 摩尔折射率: 110.6492 cm^3
• 极化性: 41.947853 Å^3
• 极化表面积: 92.71 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: 3
• Log P: 2.83
• LOG S: -5.64
• 极化表面积: 92.71 Å^2
• 可自由旋转的化学键: 6