1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 717649
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(c(n(nc1)C)C)CN1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1cnn(c1C)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(2)26-20-9-5-7-17(11-20)21(25)18-8-6-10-24(13-18)14-19-12-22-23(4)16(19)3/h5,7,9,11-12,15,18H,6,8,10,13-14H2,1-4H3
• InChIKey: VGSRVIJKAMFPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-(3-isopropoxybenzoyl)piperidine
• 别名: {1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}(3-isopropoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.347038
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.84863174
• LogD (pH = 7.4): 2.5830154
• Log P: 3.141033
• 摩尔折射率: 116.3294 cm^3
• 极化性: 40.192173 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.56
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5