[1-(5-chloro-2-methylpyrimidine-4-carbonyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 588062
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: c1(C(=O)N2CC(CC3CC3)(CO)CCC2)nc(ncc1Cl)C
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1nc(C)ncc1Cl)CC1CC1
• InChI: InChI=1S/C16H22ClN3O2/c1-11-18-8-13(17)14(19-11)15(22)20-6-2-5-16(9-20,10-21)7-12-3-4-12/h8,12,21H,2-7,9-10H2,1H3
• InChIKey: SVGZAQUDRLGGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-chloro-2-methylpyrimidine-4-carbonyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-chloro-2-methylpyrimidine-4-carbonyl)-3-(cyclopropylmethyl)piperidin-3-yl]methanol
• 别名: [1-[(5-chloro-2-methyl-4-pyrimidinyl)carbonyl]-3-(cyclopropylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.069962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7825698
• LogD (pH = 7.4): 1.7825732
• Log P: 1.7825732
• 摩尔折射率: 85.3861 cm^3
• 极化性: 32.688618 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.15
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4