N-[2-(morpholin-4-yl)ethyl]-4-(piperidin-3-yl)benzamide

• ChemBase编号: 607829
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(c1ccc(cc1)C1CNCCC1)NCCN1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCCN1CCOCC1
• InChI: InChI=1S/C18H27N3O2/c22-18(20-8-9-21-10-12-23-13-11-21)16-5-3-15(4-6-16)17-2-1-7-19-14-17/h3-6,17,19H,1-2,7-14H2,(H,20,22)
• InChIKey: WPVKGHLUFKUAMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-(piperidin-3-yl)benzamide
• 别名: N-(2-morpholin-4-ylethyl)-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.120695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.847652
• LogD (pH = 7.4): -1.4954445
• Log P: 1.0307249
• 摩尔折射率: 92.4707 cm^3
• 极化性: 35.62406 Å^3
• 极化表面积: 53.6 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: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.86
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5