1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(naphthalene-1-carbonyl)piperidine

• ChemBase编号: 576802
• 分子式: C25H31N3O
• 平均质量: 389.53314
• 单一同位素质量: 389.24671263
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CC(n1nc(c(c1C)CN1CCCC(C1)C(=O)c1cccc2c1cccc2)C)C
• InChI: InChI=1S/C25H31N3O/c1-17(2)28-19(4)24(18(3)26-28)16-27-14-8-11-21(15-27)25(29)23-13-7-10-20-9-5-6-12-22(20)23/h5-7,9-10,12-13,17,21H,8,11,14-16H2,1-4H3
• InChIKey: QHQJFZBAAPVSJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(naphthalene-1-carbonyl)piperidine
• IUPAC传统名: 1-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(naphthalene-1-carbonyl)piperidine
• 别名: {1-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(1-naphthyl)methanone

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 4.7
• LOG S: -5.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.7880456
• LogD (pH = 7.4): 3.5625112
• Log P: 4.419551
• 摩尔折射率: 130.9079 cm^3
• 极化性: 47.010895 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.281141
• 质子受体: 3
• 质子供体: 0