1-cyclopropanecarbonyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 714126
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: n1c(sc2c1CCCC2)CCNC(=O)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H27N3O2S/c23-18(13-8-11-22(12-9-13)19(24)14-5-6-14)20-10-7-17-21-15-3-1-2-4-16(15)25-17/h13-14H,1-12H2,(H,20,23)
• InChIKey: ANISZVVEBIAYKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.508415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8379577
• LogD (pH = 7.4): 1.8387487
• Log P: 1.8387588
• 摩尔折射率: 97.6032 cm^3
• 极化性: 37.669056 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5