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

• ChemBase编号: 638048
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: C(=O)(N1CCC(N(Cc2c(ccs2)C)C)CC1)c1ccccc1
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccccc1)Cc1sccc1C
• InChI: InChI=1S/C19H24N2OS/c1-15-10-13-23-18(15)14-20(2)17-8-11-21(12-9-17)19(22)16-6-4-3-5-7-16/h3-7,10,13,17H,8-9,11-12,14H2,1-2H3
• InChIKey: BZLZKFQHLBRZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-benzoyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
• 别名: 1-benzoyl-N-methyl-N-[(3-methyl-2-thienyl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.059614982
• LogD (pH = 7.4): 1.3320299
• Log P: 3.4488204
• 摩尔折射率: 96.9246 cm^3
• 极化性: 36.849224 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.01
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4