3-chloro-N-cyclopentyl-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 707602
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(=O)NC)CC2)cc1)Cl)NC1CCCC1
• Canonical SMILES: CNC(=O)CN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H28ClN3O3/c1-22-19(25)13-24-10-8-16(9-11-24)27-18-7-6-14(12-17(18)21)20(26)23-15-4-2-3-5-15/h6-7,12,15-16H,2-5,8-11,13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: PCOYNXCOZNIUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(methylcarbamoyl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.276427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22140531
• LogD (pH = 7.4): 1.6125528
• Log P: 1.7701603
• 摩尔折射率: 105.9689 cm^3
• 极化性: 40.9726 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.08
• LOG S: -4.7
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6