N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 679061
• 分子式: C27H34N4O2S
• 平均质量: 478.64946
• 单一同位素质量: 478.24024735
• SMILES: n1c(csc1C)CNC1CCN(c2ccc(CC(=O)NCCc3c(OC)cccc3)cc2)CC1
• Canonical SMILES: COc1ccccc1CCNC(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1csc(n1)C
• InChI: InChI=1S/C27H34N4O2S/c1-20-30-24(19-34-20)18-29-23-12-15-31(16-13-23)25-9-7-21(8-10-25)17-27(32)28-14-11-22-5-3-4-6-26(22)33-2/h3-10,19,23,29H,11-18H2,1-2H3,(H,28,32)
• InChIKey: ADHVFFAAEXRXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(2-methoxyphenyl)ethyl]-2-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.765242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.60404444
• LogD (pH = 7.4): 2.3422928
• Log P: 3.2227952
• 摩尔折射率: 138.2398 cm^3
• 极化性: 53.122944 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.09
• LOG S: -6.36
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 9