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

• ChemBase编号: 848328
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(c1cc(CC2CCNCC2)ccc1)NCCN1CCOCC1
• Canonical SMILES: O=C(c1cccc(c1)CC1CCNCC1)NCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O2/c23-19(21-8-9-22-10-12-24-13-11-22)18-3-1-2-17(15-18)14-16-4-6-20-7-5-16/h1-3,15-16,20H,4-14H2,(H,21,23)
• InChIKey: CYZHVBZAXRSTAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.037703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4979796
• LogD (pH = 7.4): -1.3966423
• Log P: 1.3973398
• 摩尔折射率: 97.1487 cm^3
• 极化性: 37.46782 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.28
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6