N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidine-1-carboxamide

• ChemBase编号: 609837
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCc2ncccc2)cc1)N(C)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1)N(C)C
• InChI: InChI=1S/C21H26N4O3/c1-24(2)21(27)25-13-10-19(11-14-25)28-18-8-6-16(7-9-18)20(26)23-15-17-5-3-4-12-22-17/h3-9,12,19H,10-11,13-15H2,1-2H3,(H,23,26)
• InChIKey: CUGQMUMIYVWZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{4-[(pyridin-2-ylmethyl)carbamoyl]phenoxy}piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-(4-{[(pyridin-2-ylmethyl)amino]carbonyl}phenoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.896721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8277006
• LogD (pH = 7.4): 0.84543926
• Log P: 0.8456706
• 摩尔折射率: 106.6222 cm^3
• 极化性: 40.72912 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.29
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5