N-methyl-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 355698
• 分子式: C22H27N5OS
• 平均质量: 409.54768
• 单一同位素质量: 409.19363151
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C22H27N5OS/c1-16-8-9-21(29-16)19-14-20(25-24-19)22(28)27-12-5-7-18(15-27)26(2)13-10-17-6-3-4-11-23-17/h3-4,6,8-9,11,14,18H,5,7,10,12-13,15H2,1-2H3,(H,24,25)
• InChIKey: BHELGZQHEJFYLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: N-methyl-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 9.096823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36023697
• LogD (pH = 7.4): 2.103009
• Log P: 2.8307207
• 摩尔折射率: 117.0683 cm^3
• 极化性: 45.501926 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.37
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6