1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-(1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 509878
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: N1(C(=O)CCn2cncc2)CCC(C(c2ccccc2)(c2ccccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)CCn1cncc1
• InChI: InChI=1S/C24H27N3O2/c28-23(13-15-26-18-14-25-19-26)27-16-11-22(12-17-27)24(29,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,14,18-19,22,29H,11-13,15-17H2
• InChIKey: XAOJQPNTJDNFBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-(1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-3-(imidazol-1-yl)propan-1-one
• 别名: {1-[3-(1H-imidazol-1-yl)propanoyl]-4-piperidinyl}(diphenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.219019
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9738289
• LogD (pH = 7.4): 2.4380612
• Log P: 2.5062802
• 摩尔折射率: 113.8374 cm^3
• 极化性: 43.997257 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.54
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6