N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 627507
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: C(=O)(NCC(c1cc(Oc2ccccc2)ccc1)O)C1(CCNCC1)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NCC(c1cccc(c1)Oc1ccccc1)O
• InChI: InChI=1S/C21H26N2O3/c1-21(10-12-22-13-11-21)20(25)23-15-19(24)16-6-5-9-18(14-16)26-17-7-3-2-4-8-17/h2-9,14,19,22,24H,10-13,15H2,1H3,(H,23,25)
• InChIKey: WRXPYWBXORUGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide
• 别名: N-[2-hydroxy-2-(3-phenoxyphenyl)ethyl]-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99978
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.7775124
• LogD (pH = 7.4): -0.17292002
• Log P: 2.4474053
• 摩尔折射率: 101.1111 cm^3
• 极化性: 39.85026 Å^3
• 极化表面积: 70.59 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: 3
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6