3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

• ChemBase编号: 514115
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: n1c(csc1C)CN(C(=O)c1cc(OC2CCN(C(=O)C3CC3)CC2)ccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N(Cc1csc(n1)C)C)C1CC1
• InChI: InChI=1S/C22H27N3O3S/c1-15-23-18(14-29-15)13-24(2)21(26)17-4-3-5-20(12-17)28-19-8-10-25(11-9-19)22(27)16-6-7-16/h3-5,12,14,16,19H,6-11,13H2,1-2H3
• InChIKey: JVBIKZXSHPJVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.733884
• LogD (pH = 7.4): 1.7348537
• Log P: 1.7348661
• 摩尔折射率: 112.254 cm^3
• 极化性: 43.00186 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -4.26
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6