1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 697321
• 分子式: C26H26N2O3
• 平均质量: 414.49624
• 单一同位素质量: 414.1943427
• SMILES: N1(C(=O)CCc2cnccc2)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1cccnc1)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C26H26N2O3/c29-25(15-10-20-6-4-16-27-18-20)28-17-5-7-22(19-28)26(30)21-11-13-24(14-12-21)31-23-8-2-1-3-9-23/h1-4,6,8-9,11-14,16,18,22H,5,7,10,15,17,19H2
• InChIKey: YWYHCLMGKYNKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (4-phenoxyphenyl){1-[3-(3-pyridinyl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.502457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8699324
• LogD (pH = 7.4): 3.960522
• Log P: 3.9618442
• 摩尔折射率: 119.7111 cm^3
• 极化性: 46.458843 Å^3
• 极化表面积: 59.5 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: 0
• Log P: 4.02
• LOG S: -4.68
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7