1-(morpholine-2-carbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 403840
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(C(=O)NCCc2ccccc2)CC1)C1OCCNC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1OCCNC1)NCCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-9-6-15-4-2-1-3-5-15)16-7-11-22(12-8-16)19(24)17-14-20-10-13-25-17/h1-5,16-17,20H,6-14H2,(H,21,23)
• InChIKey: KTAOVUJDAPQJOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholine-2-carbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(morpholine-2-carbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1-(morpholin-2-ylcarbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.771385
• LogD (pH = 7.4): -0.07499207
• Log P: 0.4219486
• 摩尔折射率: 95.6818 cm^3
• 极化性: 37.4518 Å^3
• 极化表面积: 70.67 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: 0.04
• LOG S: -3.06
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5