3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 345496
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(sc2c(c1)cccc2)CN1CCC(CCC(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C21H28N2O2S/c24-21(23-11-13-25-14-12-23)6-5-17-7-9-22(10-8-17)16-19-15-18-3-1-2-4-20(18)26-19/h1-4,15,17H,5-14,16H2
• InChIKey: GJJDWGYEKQCBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-{3-[1-(1-benzothien-2-ylmethyl)-4-piperidinyl]propanoyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.33184358
• LogD (pH = 7.4): 0.9593091
• Log P: 3.0512967
• 摩尔折射率: 105.973 cm^3
• 极化性: 42.405376 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.78
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5