3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide

• ChemBase编号: 569038
• 分子式: C19H29N5OS
• 平均质量: 375.53146
• 单一同位素质量: 375.20928157
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H29N5OS/c1-23(2)12-9-20-19(25)6-4-15-7-10-24(11-8-15)14-16-3-5-17-18(13-16)22-26-21-17/h3,5,13,15H,4,6-12,14H2,1-2H3,(H,20,25)
• InChIKey: GBOSQUPZNLXRLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-[2-(dimethylamino)ethyl]propanamide
• 别名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-N-[2-(dimethylamino)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.964239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.354506
• LogD (pH = 7.4): 0.16782722
• Log P: 2.1999304
• 摩尔折射率: 107.3791 cm^3
• 极化性: 42.26165 Å^3
• 极化表面积: 61.36 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -1.93
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7