dimethyl({[4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl})amine

• ChemBase编号: 345182
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)N1CCCC(C1)(C)c1ccccc1)C
• InChI: InChI=1S/C19H25N3OS/c1-19(15-8-5-4-6-9-15)10-7-11-22(14-19)18(23)16-13-24-17(20-16)12-21(2)3/h4-6,8-9,13H,7,10-12,14H2,1-3H3
• InChIKey: NPHVDHFPHBWRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({[4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl})amine
• IUPAC传统名: dimethyl({[4-(3-methyl-3-phenylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]methyl})amine
• 别名: N,N-dimethyl-1-{4-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]-1,3-thiazol-2-yl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2781396
• LogD (pH = 7.4): 3.0309443
• Log P: 3.0575883
• 摩尔折射率: 98.7426 cm^3
• 极化性: 37.91213 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -4.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4