4-({1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 408042
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)c2ccc(N3CCCC3)cc2)C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-21(18-6-8-19(9-7-18)23-10-3-4-11-23)24-12-2-1-5-20(24)17-22-13-15-26-16-14-22/h6-9,20H,1-5,10-17H2
• InChIKey: QIBHBKBOLWTYIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-({1-[4-(1-pyrrolidinyl)benzoyl]-2-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2299875
• LogD (pH = 7.4): 2.4095802
• Log P: 2.4953568
• 摩尔折射率: 105.8052 cm^3
• 极化性: 40.11138 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.91
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4