1-benzoyl-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]piperidin-4-amine

• ChemBase编号: 510316
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(C(CNC2CCN(C(=O)c3ccccc3)CC2)N(C)C)c(ccs1)C
• Canonical SMILES: CN(C(c1sccc1C)CNC1CCN(CC1)C(=O)c1ccccc1)C
• InChI: InChI=1S/C21H29N3OS/c1-16-11-14-26-20(16)19(23(2)3)15-22-18-9-12-24(13-10-18)21(25)17-7-5-4-6-8-17/h4-8,11,14,18-19,22H,9-10,12-13,15H2,1-3H3
• InChIKey: QCEONGDRPQXBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: 1-benzoyl-N-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]piperidin-4-amine
• 别名: N~2~-(1-benzoylpiperidin-4-yl)-N~1~,N~1~-dimethyl-1-(3-methyl-2-thienyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92445904
• LogD (pH = 7.4): 0.7977266
• Log P: 3.1441839
• 摩尔折射率: 109.3192 cm^3
• 极化性: 42.061176 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.78
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6