2-(dimethylamino)-N-methyl-N-(1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)acetamide

• ChemBase编号: 640168
• 分子式: C24H34N4O2S
• 平均质量: 442.61736
• 单一同位素质量: 442.24024735
• SMILES: C(=O)(N(C(C1CCN(C(=O)Cc2nc(sc2)C)CC1)Cc1ccccc1)C)CN(C)C
• Canonical SMILES: CN(CC(=O)N(C(C1CCN(CC1)C(=O)Cc1csc(n1)C)Cc1ccccc1)C)C
• InChI: InChI=1S/C24H34N4O2S/c1-18-25-21(17-31-18)15-23(29)28-12-10-20(11-13-28)22(14-19-8-6-5-7-9-19)27(4)24(30)16-26(2)3/h5-9,17,20,22H,10-16H2,1-4H3
• InChIKey: SGWNOJSGNNUKFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-methyl-N-(1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-methyl-N-(1-{1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-2-phenylethyl)acetamide
• 别名: N~1~,N~2~,N~2~-trimethyl-N~1~-(1-{1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-4-piperidinyl}-2-phenylethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.10608773
• LogD (pH = 7.4): 1.7443419
• Log P: 2.0978127
• 摩尔折射率: 125.2654 cm^3
• 极化性: 48.452133 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -1.86
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7