4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 788640
• 分子式: C21H31N3OS
• 平均质量: 373.55534
• 单一同位素质量: 373.21878363
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H31N3OS/c25-21(19-5-3-18(4-6-19)17-22-9-1-2-10-22)24-11-7-20(8-12-24)23-13-15-26-16-14-23/h3-6,20H,1-2,7-17H2
• InChIKey: XUSYOYDDLVVLEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[4-(pyrrolidin-1-ylmethyl)benzoyl]piperidin-4-yl}thiomorpholine

理论计算性质

JChem

• 极化性: 42.872913 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.1781006
• LogD (pH = 7.4): -0.89082634
• Log P: 2.0063975
• 摩尔折射率: 111.8247 cm^3

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.34
• LOG S: -3.07