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

• ChemBase编号: 548724
• 分子式: C21H28ClN3O2S
• 平均质量: 421.98392
• 单一同位素质量: 421.15907583
• SMILES: C(=O)(c1cc(c(OC2CCN(Cc3cscc3)CC2)cc1)Cl)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)Cc1cscc1)C
• InChI: InChI=1S/C21H28ClN3O2S/c1-24(2)11-8-23-21(26)17-3-4-20(19(22)13-17)27-18-5-9-25(10-6-18)14-16-7-12-28-15-16/h3-4,7,12-13,15,18H,5-6,8-11,14H2,1-2H3,(H,23,26)
• InChIKey: QRAVEYWCMVMLEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4204562
• LogD (pH = 7.4): 1.1009521
• Log P: 3.0443013
• 摩尔折射率: 116.4897 cm^3
• 极化性: 44.71411 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: 3.58
• LOG S: -4.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7