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

• ChemBase编号: 466993
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(cn(nc1)C)CN1CCC(Oc2cc(C(=O)N(CCN(C)C)C)ccc2)CC1
• Canonical SMILES: CN(CCN(C(=O)c1cccc(c1)OC1CCN(CC1)Cc1cnn(c1)C)C)C
• InChI: InChI=1S/C22H33N5O2/c1-24(2)12-13-25(3)22(28)19-6-5-7-21(14-19)29-20-8-10-27(11-9-20)17-18-15-23-26(4)16-18/h5-7,14-16,20H,8-13,17H2,1-4H3
• InChIKey: BGQIRWGUPFJZAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7811046
• LogD (pH = 7.4): -0.30472645
• Log P: 1.3113508
• 摩尔折射率: 128.3792 cm^3
• 极化性: 44.576595 Å^3
• 极化表面积: 53.84 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: 0
• Log P: 1.46
• LOG S: -1.85
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 7