1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one

• ChemBase编号: 792987
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: N1(C(=O)C#Cc2ccccc2)CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)C(=O)C1CCCN(C1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C23H23NO4/c1-27-20-12-11-18(15-21(20)28-2)23(26)19-9-6-14-24(16-19)22(25)13-10-17-7-4-3-5-8-17/h3-5,7-8,11-12,15,19H,6,9,14,16H2,1-2H3
• InChIKey: DELKMWHJFVQGRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• IUPAC传统名: 1-[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]-3-phenylprop-2-yn-1-one
• 别名: (3,4-dimethoxyphenyl)[1-(3-phenyl-2-propynoyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.4278
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.460528
• LogD (pH = 7.4): 3.460528
• Log P: 3.460528
• 摩尔折射率: 105.0353 cm^3
• 极化性: 40.9561 Å^3
• 极化表面积: 55.84 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: 0
• Log P: 3.42
• LOG S: -4.79
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4