1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one

• ChemBase编号: 519561
• 分子式: C20H29ClN2O2
• 平均质量: 364.90946
• 单一同位素质量: 364.19175586
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCC(CC1)(O)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H29ClN2O2/c1-22-13-3-2-4-18(22)9-10-19(24)23-14-11-20(25,12-15-23)16-5-7-17(21)8-6-16/h5-8,18,25H,2-4,9-15H2,1H3
• InChIKey: HOVCMTWVOBXURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-3-(1-methylpiperidin-2-yl)propan-1-one
• 别名: 4-(4-chlorophenyl)-1-[3-(1-methyl-2-piperidinyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.963169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0408726
• LogD (pH = 7.4): 0.3236117
• Log P: 2.3147156
• 摩尔折射率: 101.9862 cm^3
• 极化性: 39.86367 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4