1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-phenyloxan-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 836341
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCC1(c2ccccc2)CCOCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNCC1(CCOCC1)c1ccccc1)CC1CC1
• InChI: InChI=1S/C22H32N2O3/c25-20-22(26,9-4-12-24(20)15-18-7-8-18)17-23-16-21(10-13-27-14-11-21)19-5-2-1-3-6-19/h1-3,5-6,18,23,26H,4,7-17H2
• InChIKey: ILGFOFMIKXFVTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-phenyloxan-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-phenyloxan-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclopropylmethyl)-3-hydroxy-3-({[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.456755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4902017
• LogD (pH = 7.4): -0.23207328
• Log P: 1.643293
• 摩尔折射率: 105.6655 cm^3
• 极化性: 41.573967 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7