N-cyclopentyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 821094
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)C2CCCC2)c(nns1)C
• Canonical SMILES: Cc1ccccc1CCN1CCC(CC1)CN(C(=O)c1snnc1C)C1CCCC1
• InChI: InChI=1S/C24H34N4OS/c1-18-7-3-4-8-21(18)13-16-27-14-11-20(12-15-27)17-28(22-9-5-6-10-22)24(29)23-19(2)25-26-30-23/h3-4,7-8,20,22H,5-6,9-17H2,1-2H3
• InChIKey: MIRHSSPZFLUHOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-cyclopentyl-4-methyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1727766
• LogD (pH = 7.4): 2.6116838
• Log P: 4.4924498
• 摩尔折射率: 124.6945 cm^3
• 极化性: 47.156284 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.75
• LOG S: -4.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7