3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

• ChemBase编号: 360576
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1CCC(Oc2cc(C(=O)N(Cc3[nH]ncc3)C)ccc2)CC1)C1CC1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(=O)N(Cc1ccn[nH]1)C)C1CC1
• InChI: InChI=1S/C21H26N4O3/c1-24(14-17-7-10-22-23-17)20(26)16-3-2-4-19(13-16)28-18-8-11-25(12-9-18)21(27)15-5-6-15/h2-4,7,10,13,15,18H,5-6,8-9,11-12,14H2,1H3,(H,22,23)
• InChIKey: UHIJBWGEFZIGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide
• IUPAC传统名: 3-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-methyl-N-(2H-pyrazol-3-ylmethyl)benzamide
• 别名: 3-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-methyl-N-(1H-pyrazol-5-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.973821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0955762
• LogD (pH = 7.4): 1.095719
• Log P: 1.0957218
• 摩尔折射率: 106.692 cm^3
• 极化性: 40.26437 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -4.0
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6