1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine

• ChemBase编号: 461260
• 分子式: C23H31ClN4O2
• 平均质量: 430.97084
• 单一同位素质量: 430.21355393
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(Oc2c(C(=O)N3CCCCC3)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1c(C)nn(c1Cl)C)N1CCCCC1
• InChI: InChI=1S/C23H31ClN4O2/c1-17-20(22(24)26(2)25-17)16-27-14-10-18(11-15-27)30-21-9-5-4-8-19(21)23(29)28-12-6-3-7-13-28/h4-5,8-9,18H,3,6-7,10-16H2,1-2H3
• InChIKey: RISXVZRKJJSZAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-[2-(piperidine-1-carbonyl)phenoxy]piperidine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[2-(1-piperidinylcarbonyl)phenoxy]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9782378
• LogD (pH = 7.4): 2.4136903
• Log P: 2.593498
• 摩尔折射率: 131.8995 cm^3
• 极化性: 46.000145 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.9
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5