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

• ChemBase编号: 332263
• 分子式: C24H29N5O2
• 平均质量: 419.51936
• 单一同位素质量: 419.23212519
• SMILES: n1(c(ncc1)C)CCNC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NCCn1ccnc1C
• InChI: InChI=1S/C24H29N5O2/c1-19-25-12-16-29(19)17-13-27-24(30)20-5-7-22(8-6-20)31-23-9-14-28(15-10-23)18-21-4-2-3-11-26-21/h2-8,11-12,16,23H,9-10,13-15,17-18H2,1H3,(H,27,30)
• InChIKey: MHUQKNFPDXBWJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042411
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1391469
• LogD (pH = 7.4): 1.0963551
• Log P: 1.5349612
• 摩尔折射率: 120.2621 cm^3
• 极化性: 46.230278 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 1.64
• LOG S: -4.99
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8