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

• ChemBase编号: 505618
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)nnsc1
• Canonical SMILES: CCN(C(=O)c1csnn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C20H28N4O2S/c1-3-24(20(25)19-15-27-22-21-19)14-17-7-5-10-23(13-17)11-9-16-6-4-8-18(12-16)26-2/h4,6,8,12,15,17H,3,5,7,9-11,13-14H2,1-2H3
• InChIKey: YWJMCZXEGRNPRX-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)-1,2,3-thiadiazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-1,2,3-thiadiazole-4-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-1,2,3-thiadiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.077330954
• LogD (pH = 7.4): 1.6100615
• Log P: 2.9870608
• 摩尔折射率: 109.6055 cm^3
• 极化性: 41.365856 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: 1.61
• LOG S: -2.65
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6