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

• ChemBase编号: 319898
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: c1(ncc(s1)CN(C1CN(CCc2ccccc2)CCC1)C)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)CCc1ccccc1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H30N4S/c1-22(2)20-21-14-19(25-20)16-23(3)18-10-7-12-24(15-18)13-11-17-8-5-4-6-9-17/h4-6,8-9,14,18H,7,10-13,15-16H2,1-3H3
• InChIKey: HABBHTPWCIJHEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1-(2-phenylethyl)piperidin-3-amine
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-N-methyl-1-(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): 0.59683084
• LogD (pH = 7.4): 2.2815785
• 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: -2.85
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6