N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 567429
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C17H28N4OS/c1-20-8-4-5-14(12-20)6-7-18-17(22)15-11-19-16(23-15)13-21-9-2-3-10-21/h11,14H,2-10,12-13H2,1H3,(H,18,22)
• InChIKey: UIWGDNJSHWJZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.47257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2265131
• LogD (pH = 7.4): -0.86399573
• Log P: 1.1911306
• 摩尔折射率: 95.3064 cm^3
• 极化性: 36.496883 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 1.66
• LOG S: -3.07
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6