1-cyclopropanecarbonyl-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 737472
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(C(=O)N(Cc2ccncc2)CCOC)CC1)C1CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C(=O)C1CC1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3O3/c1-25-13-12-22(14-15-4-8-20-9-5-15)19(24)17-6-10-21(11-7-17)18(23)16-2-3-16/h4-5,8-9,16-17H,2-3,6-7,10-14H2,1H3
• InChIKey: SCLISXFRMQINKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-(2-methoxyethyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-(2-methoxyethyl)-N-(4-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26060143
• LogD (pH = 7.4): 0.36858577
• Log P: 0.37020537
• 摩尔折射率: 95.1552 cm^3
• 极化性: 36.874428 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -1.92
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7