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

• ChemBase编号: 488018
• 分子式: C25H33N3O2S
• 平均质量: 439.61342
• 单一同位素质量: 439.22934831
• SMILES: c1(nc(sc1)C)C(=O)N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H33N3O2S/c1-18-26-24(17-31-18)25(29)28(16-23-7-4-12-30-23)15-19-8-10-27(11-9-19)22-13-20-5-2-3-6-21(20)14-22/h2-3,5-6,17,19,22-23H,4,7-16H2,1H3
• InChIKey: RLCXMBLCAJYKFP-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}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.06655327
• LogD (pH = 7.4): 1.3326417
• Log P: 3.457732
• 摩尔折射率: 125.0781 cm^3
• 极化性: 47.963467 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 3.11
• LOG S: -4.21
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6