N-[2-(dimethylamino)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 690432
• 分子式: C20H34N4OS
• 平均质量: 378.57516
• 单一同位素质量: 378.24533273
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)NCCN(C)C)CC1
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C20H34N4OS/c1-23(2)14-11-21-19(25)8-7-16-9-12-24(13-10-16)15-20-22-17-5-3-4-6-18(17)26-20/h16H,3-15H2,1-2H3,(H,21,25)
• InChIKey: ZLWXBXKXZQZOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.919331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0281835
• LogD (pH = 7.4): 0.47317672
• Log P: 2.2468703
• 摩尔折射率: 108.4286 cm^3
• 极化性: 42.0485 Å^3
• 极化表面积: 48.47 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: 2.48
• LOG S: -2.65
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7