1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 747079
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C19H32N4/c1-15(23-9-3-4-10-23)16-7-11-22(12-8-16)14-18-13-20-21(2)19(18)17-5-6-17/h13,15-17H,3-12,14H2,1-2H3
• InChIKey: CYMFJKPEWRYRJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9423828
• LogD (pH = 7.4): -1.8028289
• Log P: 2.2756126
• 摩尔折射率: 108.0761 cm^3
• 极化性: 37.31545 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.56
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5