(2R,6S)-2,6-dimethyl-4-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}morpholine

• ChemBase编号: 498558
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C25H31N5O2/c1-18-14-29(15-19(2)32-18)22-10-12-28(13-11-22)25(31)24-17-30(27-26-24)16-21-8-5-7-20-6-3-4-9-23(20)21/h3-9,17-19,22H,10-16H2,1-2H3/t18-,19+
• InChIKey: NLDYBJCDUCLHSD-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{1-[1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{1-[1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carbonyl]piperidin-4-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-(1-{[1-(1-naphthylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.701173
• LogD (pH = 7.4): 2.4490385
• Log P: 3.0594783
• 摩尔折射率: 136.2442 cm^3
• 极化性: 48.979004 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.93
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4