N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase编号: 552451
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(Cc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5OS/c28-22(21-16-7-1-2-8-17(16)25-26-21)23-12-15-6-5-11-27(13-15)14-20-24-18-9-3-4-10-19(18)29-20/h1-4,7-10,15H,5-6,11-14H2,(H,23,28)(H,25,26)
• InChIKey: KXDGRJDPJUCYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• 别名: N-{[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.22939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1203797
• LogD (pH = 7.4): 2.7978044
• Log P: 3.054986
• 摩尔折射率: 114.8568 cm^3
• 极化性: 46.079433 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.62
• LOG S: -5.46
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5