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

• ChemBase编号: 850146
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: n1c(sc(c1)CN1CC(N(CCc2ccccc2)C)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C19H27N3S/c1-16-20-13-19(23-16)15-22-11-6-9-18(14-22)21(2)12-10-17-7-4-3-5-8-17/h3-5,7-8,13,18H,6,9-12,14-15H2,1-2H3
• InChIKey: GNKRLCGGZMEKFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22076772
• LogD (pH = 7.4): 1.0857295
• Log P: 3.326283
• 摩尔折射率: 98.6318 cm^3
• 极化性: 38.29014 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -2.45
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6