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

• ChemBase编号: 405199
• 分子式: C21H30ClN5O2
• 平均质量: 419.9482
• 单一同位素质量: 419.20880291
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1nccn1C)C
• InChI: InChI=1S/C21H30ClN5O2/c1-25(2)12-8-24-21(28)16-4-5-19(18(22)14-16)29-17-6-10-27(11-7-17)15-20-23-9-13-26(20)3/h4-5,9,13-14,17H,6-8,10-12,15H2,1-3H3,(H,24,28)
• InChIKey: CNHAEMDSDJFNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(1-methyl-1H-imidazol-2-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): -2.6557877
• LogD (pH = 7.4): 0.20706211
• Log P: 1.4422319
• 摩尔折射率: 116.5624 cm^3
• 极化性: 44.642826 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.57
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7