1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 455447
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C1(C(=O)N(CC2CCC2)CCC1)(CN(Cc1ncccc1C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1ncccc1C
• InChI: InChI=1S/C19H29N3O2/c1-15-6-4-10-20-17(15)13-21(2)14-19(24)9-5-11-22(18(19)23)12-16-7-3-8-16/h4,6,10,16,24H,3,5,7-9,11-14H2,1-2H3
• InChIKey: LTMXIUGOTQFGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.442564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4062795
• LogD (pH = 7.4): 1.251592
• Log P: 1.6390119
• 摩尔折射率: 94.7493 cm^3
• 极化性: 37.02828 Å^3
• 极化表面积: 56.67 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: 2.35
• LOG S: -2.0
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6