3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 842524
• 分子式: C23H34ClN5O2
• 平均质量: 448.00136
• 单一同位素质量: 447.24010303
• SMILES: n1(ncc(c1)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cnn(c1)C(C)C)C
• InChI: InChI=1S/C23H34ClN5O2/c1-17(2)29-16-18(14-26-29)15-28-10-7-20(8-11-28)31-22-6-5-19(13-21(22)24)23(30)25-9-12-27(3)4/h5-6,13-14,16-17,20H,7-12,15H2,1-4H3,(H,25,30)
• InChIKey: MIEWHWDIUAOVMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4719086
• LogD (pH = 7.4): 0.9371888
• Log P: 2.4651024
• 摩尔折射率: 137.4547 cm^3
• 极化性: 48.311783 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7