1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}piperidin-2-one

• ChemBase编号: 608579
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN1CCC(Oc2c(C)cccc2)CC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCC(CC1)Oc1ccccc1C)CC1CC1
• InChI: InChI=1S/C22H32N2O3/c1-17-5-2-3-6-20(17)27-19-9-13-23(14-10-19)16-22(26)11-4-12-24(21(22)25)15-18-7-8-18/h2-3,5-6,18-19,26H,4,7-16H2,1H3
• InChIKey: AEVHIWAZXMEOBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(2-methylphenoxy)piperidin-1-yl]methyl}piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-{[4-(2-methylphenoxy)-1-piperidinyl]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.444743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8839653
• LogD (pH = 7.4): 0.756881
• Log P: 2.2583818
• 摩尔折射率: 106.199 cm^3
• 极化性: 41.56182 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.92
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6