6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 510477
• 分子式: C33H37N5O3S
• 平均质量: 583.74358
• 单一同位素质量: 583.26171107
• SMILES: c1(c(C(=O)N(Cc2ncsc2)C)ccc(n1)c1c(ccc(c1)OC)OC)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCN(CC1)C1CCc2c(C1)cccc2)C(=O)N(Cc1ncsc1)C)OC
• InChI: InChI=1S/C33H37N5O3S/c1-36(20-25-21-42-22-34-25)33(39)28-11-12-30(29-19-27(40-2)10-13-31(29)41-3)35-32(28)38-16-14-37(15-17-38)26-9-8-23-6-4-5-7-24(23)18-26/h4-7,10-13,19,21-22,26H,8-9,14-18,20H2,1-3H3
• InChIKey: FDPHPIOEKSUATJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-1-yl]-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• 别名: 6-(2,5-dimethoxyphenyl)-N-methyl-2-[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]-N-(1,3-thiazol-4-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4748693
• LogD (pH = 7.4): 4.2284856
• Log P: 5.343016
• 摩尔折射率: 167.5029 cm^3
• 极化性: 64.68088 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.24
• LOG S: -6.25
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6