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

• ChemBase编号: 514062
• 分子式: C23H38N4OS
• 平均质量: 418.63902
• 单一同位素质量: 418.27663286
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H38N4OS/c1-2-27-13-5-6-19(27)16-24-22(28)10-9-18-11-14-26(15-12-18)17-23-25-20-7-3-4-8-21(20)29-23/h18-19H,2-17H2,1H3,(H,24,28)
• InChIKey: OWMBFJWUVCBSJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.919374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.431286
• LogD (pH = 7.4): 0.9815052
• Log P: 3.0692427
• 摩尔折射率: 120.3884 cm^3
• 极化性: 46.843678 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: 3.61
• LOG S: -3.77
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7