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

• ChemBase编号: 501558
• 分子式: C20H21ClN2O2
• 平均质量: 356.84594
• 单一同位素质量: 356.1291556
• SMILES: N1(C(=O)CCc2ccncc2)CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Clc1cccc(c1)C(=O)C1CCCN(C1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C20H21ClN2O2/c21-18-5-1-3-16(13-18)20(25)17-4-2-12-23(14-17)19(24)7-6-15-8-10-22-11-9-15/h1,3,5,8-11,13,17H,2,4,6-7,12,14H2
• InChIKey: NNGDMFPDRLHLHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.24455
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.949036
• LogD (pH = 7.4): 3.0638607
• Log P: 3.0656016
• 摩尔折射率: 98.2751 cm^3
• 极化性: 37.994568 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.91
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5