3-{[(cyclopropylmethyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one

• ChemBase编号: 498405
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCC1CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCC1CC1
• InChI: InChI=1S/C18H26N2O2/c1-14-4-2-5-16(10-14)12-20-9-3-8-18(22,17(20)21)13-19-11-15-6-7-15/h2,4-5,10,15,19,22H,3,6-9,11-13H2,1H3
• InChIKey: BQFXQMAAOWGHMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• IUPAC传统名: 3-{[(cyclopropylmethyl)amino]methyl}-3-hydroxy-1-[(3-methylphenyl)methyl]piperidin-2-one
• 别名: 3-{[(cyclopropylmethyl)amino]methyl}-3-hydroxy-1-(3-methylbenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.459257
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2291168
• LogD (pH = 7.4): -0.15471476
• Log P: 1.9475958
• 摩尔折射率: 87.5327 cm^3
• 极化性: 34.24336 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.38
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6