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

• ChemBase编号: 412793
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: c1(C(=O)N(CC2CN(CCc3ccc(Cl)cc3)CCC2)C)nsnc1
• Canonical SMILES: Clc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1nsnc1)C
• InChI: InChI=1S/C18H23ClN4OS/c1-22(18(24)17-11-20-25-21-17)12-15-3-2-9-23(13-15)10-8-14-4-6-16(19)7-5-14/h4-7,11,15H,2-3,8-10,12-13H2,1H3
• InChIKey: YNPKSLCMTZTGOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0047250898
• LogD (pH = 7.4): 1.6158185
• Log P: 3.1856828
• 摩尔折射率: 103.6767 cm^3
• 极化性: 38.89843 Å^3
• 极化表面积: 49.33 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: 3.06
• LOG S: -3.15
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6