1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxyphenoxymethyl)piperidine

• ChemBase编号: 638990
• 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)C1CC1)CN1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C21H29N3O2/c1-23-21(17-8-9-17)18(12-22-23)14-24-10-4-5-16(13-24)15-26-20-7-3-6-19(11-20)25-2/h3,6-7,11-12,16-17H,4-5,8-10,13-15H2,1-2H3
• InChIKey: XWQCUSHWXXVIOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-[(3-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08380637
• LogD (pH = 7.4): 1.8343855
• Log P: 2.9625306
• 摩尔折射率: 115.0138 cm^3
• 极化性: 40.087337 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.41
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7