3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 324670
• 分子式: C23H27N3OS
• 平均质量: 393.54498
• 单一同位素质量: 393.1874835
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H27N3OS/c27-23(25-16-19-4-3-11-24-15-19)8-7-18-9-12-26(13-10-18)17-21-14-20-5-1-2-6-22(20)28-21/h1-6,11,14-15,18H,7-10,12-13,16-17H2,(H,25,27)
• InChIKey: MJPRDAJNAOSKRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.48
• LOG S: -4.62
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.09724248
• LogD (pH = 7.4): 1.4599205
• Log P: 3.5529218
• 摩尔折射率: 114.4575 cm^3
• 极化性: 45.630726 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.362431
• 质子受体: 3