N-cyclopropyl-4-methoxy-2-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 626924
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2nc(cs2)C(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1scc(n1)C(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C23H31N3O3S/c1-15(2)20-14-30-22(25-20)13-26-10-8-17(9-11-26)29-21-12-18(28-3)6-7-19(21)23(27)24-16-4-5-16/h6-7,12,14-17H,4-5,8-11,13H2,1-3H3,(H,24,27)
• InChIKey: SMPAZPJBQLPOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-[(1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-({1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6460552
• LogD (pH = 7.4): 2.9375474
• Log P: 3.0559149
• 摩尔折射率: 118.5627 cm^3
• 极化性: 45.82114 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.16
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6