N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)morpholine-2-carboxamide

• ChemBase编号: 651253
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)C1OCCNC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)C1CNCCO1)CCc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-21-11-8-17(9-12-21)22(13-7-16-5-3-2-4-6-16)19(23)18-15-20-10-14-24-18/h2-6,17-18,20H,7-15H2,1H3
• InChIKey: KTQFYQSEUIYUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)morpholine-2-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)morpholine-2-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-2-morpholinecarboxamide

理论计算性质

JChem

• Acid pKa: 17.960014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0797286
• LogD (pH = 7.4): -0.62633306
• Log P: 0.95891064
• 摩尔折射率: 96.0321 cm^3
• 极化性: 37.76556 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 0.95
• LOG S: -2.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5