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

• ChemBase编号: 415227
• 分子式: C23H34ClN5O2
• 平均质量: 448.00136
• 单一同位素质量: 447.24010303
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1)C(CCn1nccc1)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(CCn1cccn1)C)C
• InChI: InChI=1S/C23H34ClN5O2/c1-18(7-15-29-12-4-10-26-29)28-13-8-20(9-14-28)31-22-6-5-19(17-21(22)24)23(30)25-11-16-27(2)3/h4-6,10,12,17-18,20H,7-9,11,13-16H2,1-3H3,(H,25,30)
• InChIKey: NPANEJSZEWJDFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8825073
• LogD (pH = 7.4): -0.58075774
• Log P: 2.245502
• 摩尔折射率: 137.0479 cm^3
• 极化性: 48.316055 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.0
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 9