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

• ChemBase编号: 550749
• 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)N1CCOCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C19H29N3O2/c1-20-10-8-18(9-11-20)22(12-7-17-5-3-2-4-6-17)19(23)21-13-15-24-16-14-21/h2-6,18H,7-16H2,1H3
• InChIKey: POXCFMURTLONSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.468649
• LogD (pH = 7.4): 0.29233477
• Log P: 1.3523104
• 摩尔折射率: 96.6226 cm^3
• 极化性: 37.372665 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4