3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 529358
• 分子式: C22H29ClN4O2
• 平均质量: 416.94426
• 单一同位素质量: 416.19790387
• SMILES: c1(c(nc[nH]1)C)CN1CCC(Oc2c(cc(C(=O)NC3CCCC3)cc2)Cl)CC1
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)Cc1[nH]cnc1C)C(=O)NC1CCCC1
• InChI: InChI=1S/C22H29ClN4O2/c1-15-20(25-14-24-15)13-27-10-8-18(9-11-27)29-21-7-6-16(12-19(21)23)22(28)26-17-4-2-3-5-17/h6-7,12,14,17-18H,2-5,8-11,13H2,1H3,(H,24,25)(H,26,28)
• InChIKey: NHVYHNDUVGMSHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-({1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-cyclopentyl-4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 13.982045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36560598
• LogD (pH = 7.4): 2.1095273
• Log P: 2.532818
• 摩尔折射率: 115.2018 cm^3
• 极化性: 44.233055 Å^3
• 极化表面积: 70.25 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: 3.05
• LOG S: -5.53
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6