4-{1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}morpholine

• ChemBase编号: 481624
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C17H27N3O2/c1-13-11-16(18-12-13)17(21)20-5-3-15(4-6-20)14(2)19-7-9-22-10-8-19/h11-12,14-15,18H,3-10H2,1-2H3
• InChIKey: FBNPLZNAGWRNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-methyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}morpholine
• 别名: 4-(1-{1-[(4-methyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.741132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1225011
• LogD (pH = 7.4): 0.65090865
• Log P: 1.4700264
• 摩尔折射率: 88.3697 cm^3
• 极化性: 33.656708 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.41
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3