(2E)-1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one

• ChemBase编号: 429280
• 分子式: C21H21ClN2O2
• 平均质量: 368.85664
• 单一同位素质量: 368.1291556
• SMILES: N1(C(=O)/C=C/c2cnccc2)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C21H21ClN2O2/c1-15-12-18(22)7-8-19(15)21(26)17-5-3-11-24(14-17)20(25)9-6-16-4-2-10-23-13-16/h2,4,6-10,12-13,17H,3,5,11,14H2,1H3/b9-6+
• InChIKey: GWPPVDMDGSMFAI-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-3-(pyridin-3-yl)prop-2-en-1-one
• 别名: (4-chloro-2-methylphenyl){1-[(2E)-3-(3-pyridinyl)-2-propenoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.452612
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5834532
• LogD (pH = 7.4): 3.6584775
• Log P: 3.6595466
• 摩尔折射率: 104.4096 cm^3
• 极化性: 39.592216 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.81
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 4