N-methyl-1-(2-phenylethyl)-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidin-4-amine

• ChemBase编号: 654933
• 分子式: C23H34N6OS
• 平均质量: 442.62066
• 单一同位素质量: 442.25148074
• SMILES: c1(nnn(c1)CCN(C1CCN(CC1)CCc1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: CN(C1CCN(CC1)CCc1ccccc1)CCn1nnc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C23H34N6OS/c1-26(21-8-11-27(12-9-21)10-7-20-5-3-2-4-6-20)13-14-29-19-22(24-25-29)23(30)28-15-17-31-18-16-28/h2-6,19,21H,7-18H2,1H3
• InChIKey: UBNFNDODIKLJIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(2-phenylethyl)-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperidin-4-amine
• IUPAC传统名: N-methyl-1-(2-phenylethyl)-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}piperidin-4-amine
• 别名: N-methyl-1-(2-phenylethyl)-N-{2-[4-(4-thiomorpholinylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.103465
• LogD (pH = 7.4): -0.47298375
• Log P: 2.1238165
• 摩尔折射率: 140.0161 cm^3
• 极化性: 48.9798 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 8