2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide

• ChemBase编号: 686575
• 分子式: C21H25ClN2O3S
• 平均质量: 420.9528
• 单一同位素质量: 420.12744135
• SMILES: c1(C(=O)N(Cc2c(ccs2)C)C)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N(Cc1sccc1C)C)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H25ClN2O3S/c1-14-8-11-28-20(14)13-23(3)21(26)18-12-16(22)4-5-19(18)27-17-6-9-24(10-7-17)15(2)25/h4-5,8,11-12,17H,6-7,9-10,13H2,1-3H3
• InChIKey: AJLHPRVSVZVJNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-5-chloro-N-methyl-N-[(3-methyl-2-thienyl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.122088
• LogD (pH = 7.4): 3.122088
• Log P: 3.122088
• 摩尔折射率: 112.4638 cm^3
• 极化性: 42.802753 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5