2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one

• ChemBase编号: 491565
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CN2CC(CC3CC3)(CO)CCC2)c2c(OCC1)cccc2
• Canonical SMILES: OCC1(CCCN(C1)CC(=O)N1CCOc2c1cccc2)CC1CC1
• InChI: InChI=1S/C20H28N2O3/c23-15-20(12-16-6-7-16)8-3-9-21(14-20)13-19(24)22-10-11-25-18-5-2-1-4-17(18)22/h1-2,4-5,16,23H,3,6-15H2
• InChIKey: TZYVFHKMRQUTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)ethan-1-one
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
• 别名: {3-(cyclopropylmethyl)-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.069123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13487473
• LogD (pH = 7.4): 1.4090245
• Log P: 1.6623237
• 摩尔折射率: 96.6949 cm^3
• 极化性: 37.943253 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5