{1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}diphenylmethanol

• ChemBase编号: 846620
• 分子式: C34H35N3O3
• 平均质量: 533.66
• 单一同位素质量: 533.267842
• SMILES: c1(c(nc(cc1)c1ccccc1)N1CCOCC1)C(=O)N1CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C(c1ccc(nc1N1CCOCC1)c1ccccc1)N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O
• InChI: InChI=1S/C34H35N3O3/c38-33(30-16-17-31(26-10-4-1-5-11-26)35-32(30)36-22-24-40-25-23-36)37-20-18-29(19-21-37)34(39,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-17,29,39H,18-25H2
• InChIKey: NFXTYXZRNCLHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}diphenylmethanol
• IUPAC传统名: {1-[2-(morpholin-4-yl)-6-phenylpyridine-3-carbonyl]piperidin-4-yl}diphenylmethanol
• 别名: (1-{[2-(4-morpholinyl)-6-phenyl-3-pyridinyl]carbonyl}-4-piperidinyl)(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.5981474
• LogD (pH = 7.4): 5.6424685
• Log P: 5.643065
• 摩尔折射率: 158.882 cm^3
• 极化性: 61.838543 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.17
• LOG S: -7.64
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6