N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-(prop-2-en-1-yl)morpholine-4-carboxamide

• ChemBase编号: 326456
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C(=O)(N(CC1=CCCN(C1)CC(=O)N)CC=C)N1CCOCC1
• Canonical SMILES: C=CCN(C(=O)N1CCOCC1)CC1=CCCN(C1)CC(=O)N
• InChI: InChI=1S/C16H26N4O3/c1-2-5-20(16(22)19-7-9-23-10-8-19)12-14-4-3-6-18(11-14)13-15(17)21/h2,4H,1,3,5-13H2,(H2,17,21)
• InChIKey: ZNFJEZOGMVBFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(carbamoylmethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}-N-(prop-2-en-1-yl)morpholine-4-carboxamide
• IUPAC传统名: N-{[1-(carbamoylmethyl)-5,6-dihydro-2H-pyridin-3-yl]methyl}-N-(prop-2-en-1-yl)morpholine-4-carboxamide
• 别名: N-allyl-N-{[1-(2-amino-2-oxoethyl)-1,2,5,6-tetrahydropyridin-3-yl]methyl}morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.910789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1989834
• LogD (pH = 7.4): -1.0495125
• Log P: -0.9696509
• 摩尔折射率: 89.7615 cm^3
• 极化性: 34.055244 Å^3
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.09
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 6