methyl(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 620174
• 分子式: C25H30N4OS2
• 平均质量: 466.6619
• 单一同位素质量: 466.1861036
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)C(N(Cc1ccncc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H30N4OS2/c1-28(17-20-8-12-26-13-9-20)23(16-19-6-4-3-5-7-19)21-10-14-29(15-11-21)24(30)22-18-32-25(27-22)31-2/h3-9,12-13,18,21,23H,10-11,14-17H2,1-2H3
• InChIKey: LFBVNTNRRLCGQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl(1-{1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl}-2-phenylethyl)(pyridin-4-ylmethyl)amine
• 别名: N-methyl-1-(1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-4-piperidinyl)-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.2800384
• LogD (pH = 7.4): 2.4691563
• Log P: 4.6954575
• 摩尔折射率: 133.761 cm^3
• 极化性: 51.446793 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 3.32
• LOG S: -4.72
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4