3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[3-(1-methylcyclopropyl)propanoyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 372512
• 分子式: C23H34ClN3O3
• 平均质量: 435.98736
• 单一同位素质量: 435.22886964
• SMILES: N1(C(=O)CCC2(CC2)C)CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)C(=O)CCC1(C)CC1)C
• InChI: InChI=1S/C23H34ClN3O3/c1-23(10-11-23)9-6-21(28)27-13-7-18(8-14-27)30-20-5-4-17(16-19(20)24)22(29)25-12-15-26(2)3/h4-5,16,18H,6-15H2,1-3H3,(H,25,29)
• InChIKey: TUDNWUHDYMKLOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40848565
• LogD (pH = 7.4): 1.3400916
• Log P: 2.479294
• 摩尔折射率: 120.0929 cm^3
• 极化性: 46.481335 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8