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

• ChemBase编号: 445287
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(nns1)C
• Canonical SMILES: CCN(C(=O)c1snnc1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C21H30N4O2S/c1-4-25(21(26)20-16(2)22-23-28-20)15-18-8-6-11-24(14-18)12-10-17-7-5-9-19(13-17)27-3/h5,7,9,13,18H,4,6,8,10-12,14-15H2,1-3H3
• InChIKey: FMPFSGXFGITNEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-4-methyl-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): -0.2046712
• LogD (pH = 7.4): 1.4800404
• Log P: 2.86502
• 摩尔折射率: 114.3531 cm^3
• 极化性: 43.125298 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6