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

• ChemBase编号: 560694
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(n(ccn1)C)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1nccn1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-26-13-10-24-21(26)15-27-11-8-18(9-12-27)29-20-7-6-16(14-19(20)23)22(28)25-17-4-2-3-5-17/h6-7,10,13-14,17-18H,2-5,8-9,11-12,15H2,1H3,(H,25,28)
• InChIKey: AMLLWBOSGQTDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.568105
• LogD (pH = 7.4): 2.682334
• Log P: 2.778289
• 摩尔折射率: 114.9565 cm^3
• 极化性: 44.2289 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6