N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase编号: 592145
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(CC(=O)NCCN2CCC(CC2)c2ccccc2)OCC1)C(C)C
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C22H35N3O2/c1-18(2)25-14-15-27-21(17-25)16-22(26)23-10-13-24-11-8-20(9-12-24)19-6-4-3-5-7-19/h3-7,18,20-21H,8-17H2,1-2H3,(H,23,26)
• InChIKey: KZNLPJUFSIDOCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC传统名: 2-(4-isopropylmorpholin-2-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]acetamide
• 别名: 2-(4-isopropylmorpholin-2-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.044846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5858898
• LogD (pH = 7.4): 0.85387355
• Log P: 2.2263823
• 摩尔折射率: 110.2078 cm^3
• 极化性: 43.218338 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.74
• LOG S: -3.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7