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

• ChemBase编号: 653938
• 分子式: C24H29N5O3
• 平均质量: 435.51876
• 单一同位素质量: 435.22703981
• SMILES: c1(nnn(c1)C1CCN(Cc2c3c(c(cc2)OC)cccc3)CC1)C(=O)N1CCOCC1
• Canonical SMILES: COc1ccc(c2c1cccc2)CN1CCC(CC1)n1nnc(c1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29N5O3/c1-31-23-7-6-18(20-4-2-3-5-21(20)23)16-27-10-8-19(9-11-27)29-17-22(25-26-29)24(30)28-12-14-32-15-13-28/h2-7,17,19H,8-16H2,1H3
• InChIKey: HUZYDSWCUHWKEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0806848
• LogD (pH = 7.4): 0.555211
• Log P: 2.0686572
• 摩尔折射率: 133.8698 cm^3
• 极化性: 47.810017 Å^3
• 极化表面积: 72.72 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: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.7
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4