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

• ChemBase编号: 740769
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: c1(C(=O)N(CC2OCCC2)CC2CCN(CC2)C2CCCC2)c(nns1)C
• Canonical SMILES: Cc1nnsc1C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H32N4O2S/c1-15-19(27-22-21-15)20(25)24(14-18-7-4-12-26-18)13-16-8-10-23(11-9-16)17-5-2-3-6-17/h16-18H,2-14H2,1H3
• InChIKey: BEVJXVCRFSDPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-4-methyl-N-(oxolan-2-ylmethyl)-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-4-methyl-N-(tetrahydro-2-furanylmethyl)-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): -1.07008
• LogD (pH = 7.4): -0.11609568
• Log P: 2.3844833
• 摩尔折射率: 108.5404 cm^3
• 极化性: 41.39619 Å^3
• 极化表面积: 58.56 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: 1.82
• LOG S: -2.7
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6