N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 542541
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(C3Cc4c(C3)cccc4)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H32N4O2S/c1-17-23(31-26-25-17)24(29)28(16-22-7-4-12-30-22)15-18-8-10-27(11-9-18)21-13-19-5-2-3-6-20(19)14-21/h2-3,5-6,18,21-22H,4,7-16H2,1H3
• InChIKey: SMLDRVIYHYTFQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-4-methyl-N-(oxolan-2-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-4-methyl-N-(tetrahydro-2-furanylmethyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.24860458
• LogD (pH = 7.4): 1.0174811
• Log P: 3.1425712
• 摩尔折射率: 124.4746 cm^3
• 极化性: 47.131207 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.76
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6