[3-(cyclopropylmethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 569922
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: C(=O)(N1CC(CC2CC2)(CO)CCC1)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC(C1)(CO)CC1CC1
• InChI: InChI=1S/C18H27N3O2/c1-2-4-16-15(10-19-13-20-16)17(23)21-8-3-7-18(11-21,12-22)9-14-5-6-14/h10,13-14,22H,2-9,11-12H2,1H3
• InChIKey: LMOKWGIKRLLIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-(4-propylpyrimidine-5-carbonyl)piperidin-3-yl]methanol
• 别名: {3-(cyclopropylmethyl)-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.0699625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6491857
• LogD (pH = 7.4): 1.6492015
• Log P: 1.6492018
• 摩尔折射率: 90.1483 cm^3
• 极化性: 34.40717 Å^3
• 极化表面积: 66.32 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: 1.17
• LOG S: -2.51
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6