1-cyclobutanecarbonyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 373232
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2ccncc2)CCCO)CC1
• Canonical SMILES: OCCCN(C(=O)C1CCN(CC1)C(=O)C1CCC1)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O3/c24-14-2-11-23(15-16-5-9-21-10-6-16)20(26)18-7-12-22(13-8-18)19(25)17-3-1-4-17/h5-6,9-10,17-18,24H,1-4,7-8,11-15H2
• InChIKey: LRPYKSATTYHQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(3-hydroxypropyl)-N-(4-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.932505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1220025
• LogD (pH = 7.4): 0.22998765
• Log P: 0.23160727
• 摩尔折射率: 99.8704 cm^3
• 极化性: 38.640503 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 0.06
• LOG S: -1.88
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 7