2-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 718754
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1C(CO)CCCC1)Nc1c(c(C(=O)N2CCCC2)ccc1)C
• Canonical SMILES: OCC1CCCCN1C(=O)Nc1cccc(c1C)C(=O)N1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-14-16(18(24)21-10-4-5-11-21)8-6-9-17(14)20-19(25)22-12-3-2-7-15(22)13-23/h6,8-9,15,23H,2-5,7,10-13H2,1H3,(H,20,25)
• InChIKey: XIUBMDGMCMWCNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
• 别名: 2-(hydroxymethyl)-N-[2-methyl-3-(pyrrolidin-1-ylcarbonyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.234505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7620051
• LogD (pH = 7.4): 1.7620046
• Log P: 1.7620052
• 摩尔折射率: 98.9496 cm^3
• 极化性: 36.694218 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.32
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3