dimethyl({4-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 583486
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)sc(nc1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cnc(s1)C)C
• InChI: InChI=1S/C19H25N3OS/c1-14-20-12-18(24-14)19(23)22-11-5-4-6-17(22)16-9-7-15(8-10-16)13-21(2)3/h7-10,12,17H,4-6,11,13H2,1-3H3
• InChIKey: ZNVSWLHVTDENBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(2-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3955282
• LogD (pH = 7.4): 1.234849
• Log P: 2.7615383
• 摩尔折射率: 99.3305 cm^3
• 极化性: 37.828526 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: 1.65
• LOG S: -3.11
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4