N,N-dimethyl-4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 433588
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1)N(C)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(2)21(26)17-5-7-19(8-6-17)25-13-9-18(10-14-25)23-12-15-27-20-4-3-11-22-16-20/h3-8,11,16,18,23H,9-10,12-15H2,1-2H3
• InChIKey: QOFNJYPZLOVHRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N,N-dimethyl-4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)benzamide
• 别名: N,N-dimethyl-4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7862223
• LogD (pH = 7.4): -0.6438886
• Log P: 1.4494175
• 摩尔折射率: 107.9101 cm^3
• 极化性: 41.042854 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.65
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7