1-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 705901
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)CN1CCC(C(=O)N)CC1
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H26N4O2S/c18-17(23)12-6-9-21(10-7-12)11-15(22)19-8-5-16-20-13-3-1-2-4-14(13)24-16/h12H,1-11H2,(H2,18,23)(H,19,22)
• InChIKey: SDRGWFBLWWYULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-oxo-2-{[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amino}ethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.268047
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4162443
• LogD (pH = 7.4): 0.18953073
• Log P: 0.5031089
• 摩尔折射率: 93.8396 cm^3
• 极化性: 36.248806 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 1.62
• LOG S: -3.14
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6