3-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(1-methylpiperidin-4-yl)oxy]-N-(propan-2-yl)benzamide

• ChemBase编号: 462242
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C22H32N4O3/c1-16(2)26(15-21-23-10-13-25(21)4)22(27)17-6-7-19(20(14-17)28-5)29-18-8-11-24(3)12-9-18/h6-7,10,13-14,16,18H,8-9,11-12,15H2,1-5H3
• InChIKey: LRUQTQVLGHQIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(1-methylpiperidin-4-yl)oxy]-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-3-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• 别名: N-isopropyl-3-methoxy-N-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(1-methyl-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): -1.7188482
• LogD (pH = 7.4): 0.57151574
• Log P: 1.6589304
• 摩尔折射率: 114.2658 cm^3
• 极化性: 43.738728 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.59
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 5