1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 727413
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: c1(=O)n(CC(=O)N2CC(CC3CC3)(CO)CCC2)cccn1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cn1cccnc1=O)CC1CC1
• InChI: InChI=1S/C16H23N3O3/c20-12-16(9-13-3-4-13)5-1-7-19(11-16)14(21)10-18-8-2-6-17-15(18)22/h2,6,8,13,20H,1,3-5,7,9-12H2
• InChIKey: DPLWXDZRZOFDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-2-oxoethyl}-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 15.041018
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2793385
• LogD (pH = 7.4): -0.2793384
• Log P: -0.2793384
• 摩尔折射率: 82.4105 cm^3
• 极化性: 31.574644 Å^3
• 极化表面积: 73.21 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: 0.15
• LOG S: -2.87
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5