2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[4-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 371474
• 分子式: C26H28ClN5O2S
• 平均质量: 510.05082
• 单一同位素质量: 509.16522384
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)N1CCC(Oc2cc(CN(Cc3ncsc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C26H28ClN5O2S/c1-31(15-20-16-35-17-28-20)14-18-3-2-4-22(11-18)34-21-7-9-32(10-8-21)26(33)13-25-29-23-6-5-19(27)12-24(23)30-25/h2-6,11-12,16-17,21H,7-10,13-15H2,1H3,(H,29,30)
• InChIKey: PFULWUHLCXFKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[4-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-1-[4-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(5-chloro-1H-benzimidazol-2-yl)acetyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 11.52397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4238415
• LogD (pH = 7.4): 3.5238874
• Log P: 3.5775971
• 摩尔折射率: 137.9994 cm^3
• 极化性: 54.565575 Å^3
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.17
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 8