3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 844901
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: n1(nccc1)c1cc(c(CN2CCC(CCC(=O)N3CCCC3)CC2)cc1)C
• Canonical SMILES: O=C(N1CCCC1)CCC1CCN(CC1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C23H32N4O/c1-19-17-22(27-14-4-11-24-27)7-6-21(19)18-25-15-9-20(10-16-25)5-8-23(28)26-12-2-3-13-26/h4,6-7,11,14,17,20H,2-3,5,8-10,12-13,15-16,18H2,1H3
• InChIKey: MKHPVJZICLVFQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13304631
• LogD (pH = 7.4): 1.105371
• Log P: 3.2663703
• 摩尔折射率: 114.7182 cm^3
• 极化性: 44.401203 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6