N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 444671
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1(c(ncc1)C)CCN(C(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C25H31N5O2/c1-20-26-13-16-30(20)18-17-28(2)25(31)21-6-8-23(9-7-21)32-24-10-14-29(15-11-24)19-22-5-3-4-12-27-22/h3-9,12-13,16,24H,10-11,14-15,17-19H2,1-2H3
• InChIKey: NBGNGTMJTACRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-methyl-N-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.91485286
• LogD (pH = 7.4): 1.3202871
• Log P: 1.7586373
• 摩尔折射率: 125.1588 cm^3
• 极化性: 48.07182 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -4.01
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8