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

• ChemBase编号: 822603
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: N1(c2cc(NC(=O)c3ccncc3)ccc2)CCC(NCC2OCCOC2)CC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)NCC1COCCO1
• InChI: InChI=1S/C22H28N4O3/c27-22(17-4-8-23-9-5-17)25-19-2-1-3-20(14-19)26-10-6-18(7-11-26)24-15-21-16-28-12-13-29-21/h1-5,8-9,14,18,21,24H,6-7,10-13,15-16H2,(H,25,27)
• InChIKey: RLGDAIQSIZHOEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917862
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8080437
• LogD (pH = 7.4): -0.87854725
• Log P: 1.3935513
• 摩尔折射率: 113.8078 cm^3
• 极化性: 43.050774 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: 1.21
• LOG S: -3.45
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6