N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 412816
• 分子式: C22H31N5OS
• 平均质量: 413.57944
• 单一同位素质量: 413.22493164
• SMILES: c1(C(=O)N(CC2CN(C3CCCCC3)CCC2)Cc2cnccc2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H31N5OS/c1-17-21(29-25-24-17)22(28)27(14-18-7-5-11-23-13-18)16-19-8-6-12-26(15-19)20-9-3-2-4-10-20/h5,7,11,13,19-20H,2-4,6,8-10,12,14-16H2,1H3
• InChIKey: RYZJNUUULPNGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-4-methyl-N-(pyridin-3-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(1-cyclohexyl-3-piperidinyl)methyl]-4-methyl-N-(3-pyridinylmethyl)-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): -0.55256325
• LogD (pH = 7.4): 0.52365386
• Log P: 2.9588203
• 摩尔折射率: 117.2436 cm^3
• 极化性: 44.57554 Å^3
• 极化表面积: 62.22 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.95
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6