[3-(cyclopropylmethyl)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol

• ChemBase编号: 634822
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(ncc(CN2CC(CC3CC3)(CO)CCC2)cn1)N1CCOCC1
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)N1CCOCC1)CC1CC1
• InChI: InChI=1S/C19H30N4O2/c24-15-19(10-16-2-3-16)4-1-5-22(14-19)13-17-11-20-18(21-12-17)23-6-8-25-9-7-23/h11-12,16,24H,1-10,13-15H2
• InChIKey: MFOAJKKNTBOIKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(cyclopropylmethyl)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• IUPAC传统名: [3-(cyclopropylmethyl)-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-3-yl]methanol
• 别名: (3-(cyclopropylmethyl)-1-{[2-(4-morpholinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.29
• LOG S: -1.82
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.9229134
• LogD (pH = 7.4): 0.8453469
• Log P: 1.5844609
• 摩尔折射率: 99.4489 cm^3
• 极化性: 37.95419 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.070783
• 质子受体: 6
• 质子供体: 1