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

• ChemBase编号: 575117
• 分子式: C23H34ClN5O2
• 平均质量: 448.00136
• 单一同位素质量: 447.24010303
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NCCN(C)C)C
• InChI: InChI=1S/C23H34ClN5O2/c1-5-29-16-19(17(2)26-29)15-28-11-8-20(9-12-28)31-22-7-6-18(14-21(22)24)23(30)25-10-13-27(3)4/h6-7,14,16,20H,5,8-13,15H2,1-4H3,(H,25,30)
• InChIKey: XJNKXCKFIZCWJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-ethyl-3-methyl-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): -3.0010095
• LogD (pH = 7.4): 0.48217222
• Log P: 2.1798975
• 摩尔折射率: 137.6274 cm^3
• 极化性: 48.232697 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: 2.8
• LOG S: -4.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7