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

• ChemBase编号: 850830
• 分子式: C23H27N5O2
• 平均质量: 405.49278
• 单一同位素质量: 405.21647513
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(ccc2)cccc3)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C23H27N5O2/c29-23(27-12-14-30-15-13-27)22-17-28(25-24-22)20-8-10-26(11-9-20)16-19-6-3-5-18-4-1-2-7-21(18)19/h1-7,17,20H,8-16H2
• InChIKey: MYRKKSANCYEZEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0579419
• LogD (pH = 7.4): 0.43850183
• Log P: 2.2263284
• 摩尔折射率: 127.4066 cm^3
• 极化性: 45.29158 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: 3.24
• LOG S: -2.77
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4