N-(3-hydroxypropyl)-3-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 634390
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(N(Cc1ccncc1)CCCO)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: OCCCN(C(=O)c1cccc(c1)C1CCCNC1)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c25-13-3-12-24(16-17-7-10-22-11-8-17)21(26)19-5-1-4-18(14-19)20-6-2-9-23-15-20/h1,4-5,7-8,10-11,14,20,23,25H,2-3,6,9,12-13,15-16H2
• InChIKey: ZYROBBCERXXFHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-3-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-(3-hydroxypropyl)-3-(piperidin-3-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(3-hydroxypropyl)-3-piperidin-3-yl-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.932488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.994735
• LogD (pH = 7.4): -1.143224
• Log P: 1.3309153
• 摩尔折射率: 103.8872 cm^3
• 极化性: 39.76357 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 0.64
• LOG S: -1.02
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7