3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 397089
• 分子式: C22H30ClN3O2S
• 平均质量: 436.0105
• 单一同位素质量: 435.1747259
• SMILES: c1(c(ccs1)C)CN1CCC(Oc2c(cc(C(=O)NCCN(C)C)cc2)Cl)CC1
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1sccc1C)C
• InChI: InChI=1S/C22H30ClN3O2S/c1-16-8-13-29-21(16)15-26-10-6-18(7-11-26)28-20-5-4-17(14-19(20)23)22(27)24-9-12-25(2)3/h4-5,8,13-14,18H,6-7,9-12,15H2,1-3H3,(H,24,27)
• InChIKey: IKJZLYRDWYLNTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 3-chloro-N-[2-(dimethylamino)ethyl]-4-({1-[(3-methyl-2-thienyl)methyl]-4-piperidinyl}oxy)benzamide

理论计算性质

JChem

• Acid pKa: 14.67398
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2530353
• LogD (pH = 7.4): 1.1873343
• Log P: 3.6901622
• 摩尔折射率: 121.315 cm^3
• 极化性: 46.472256 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.5
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7