3-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 743501
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(c2c(Cl)cccc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCN(CC1)c1ccccc1Cl)CC1CC1
• InChI: InChI=1S/C20H28ClN3O2/c21-17-4-1-2-5-18(17)23-12-10-22(11-13-23)15-20(26)8-3-9-24(19(20)25)14-16-6-7-16/h1-2,4-5,16,26H,3,6-15H2
• InChIKey: YVOGUIMPFRIMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[4-(2-chlorophenyl)piperazin-1-yl]methyl}-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[4-(2-chlorophenyl)-1-piperazinyl]methyl}-1-(cyclopropylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43639457
• LogD (pH = 7.4): 2.0767202
• Log P: 2.4350338
• 摩尔折射率: 104.527 cm^3
• 极化性: 40.29633 Å^3
• 极化表面积: 47.02 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: 1
• Log P: 3.06
• LOG S: -3.09
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5