1-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one

• ChemBase编号: 679997
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O4/c1-27-14-18(24)23-10-2-3-15(13-23)19(25)22-11-8-20(26,9-12-22)16-4-6-17(21)7-5-16/h4-7,15,26H,2-3,8-14H2,1H3
• InChIKey: PJKSJJVQPQNYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethan-1-one
• IUPAC传统名: 1-{3-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]piperidin-1-yl}-2-methoxyethanone
• 别名: 4-(4-chlorophenyl)-1-{[1-(methoxyacetyl)-3-piperidinyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68271536
• LogD (pH = 7.4): 0.68271583
• Log P: 0.682716
• 摩尔折射率: 103.5875 cm^3
• 极化性: 40.29316 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.34
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4