1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 795092
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: c1(ncc(s1)CN1CC(N(CCc2ccccc2)C)CCC1)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(s1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C20H30N4S/c1-22(2)20-21-14-19(25-20)16-24-12-7-10-18(15-24)23(3)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13,15-16H2,1-3H3
• InChIKey: AFTXRNUIDTVVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46753204
• LogD (pH = 7.4): 1.7594701
• Log P: 3.995512
• 摩尔折射率: 108.093 cm^3
• 极化性: 41.34022 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.91
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6