(3S,5R)-5-[4-(methoxymethyl)piperidine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide

• ChemBase编号: 665809
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N1CCC(CC1)COC
• Canonical SMILES: COCC1CCN(CC1)C(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C21H31N3O3/c1-15-3-5-19(6-4-15)23-20(25)17-11-18(13-22-12-17)21(26)24-9-7-16(8-10-24)14-27-2/h3-6,16-18,22H,7-14H2,1-2H3,(H,23,25)/t17-,18+/m0/s1
• InChIKey: HXYIPBKOYWSFEZ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-[4-(methoxymethyl)piperidine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-5-[4-(methoxymethyl)piperidine-1-carbonyl]-N-(4-methylphenyl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-5-{[4-(methoxymethyl)piperidin-1-yl]carbonyl}-N-(4-methylphenyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.323894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.61013
• LogD (pH = 7.4): -0.13372417
• Log P: 1.4247112
• 摩尔折射率: 107.2348 cm^3
• 极化性: 41.04319 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.29
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5