1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 454365
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(ncc(CN2CC(CN3CCCCC3)(CC2)O)cn1)N1CCOCC1
• Canonical SMILES: OC1(CCN(C1)Cc1cnc(nc1)N1CCOCC1)CN1CCCCC1
• InChI: InChI=1S/C19H31N5O2/c25-19(15-22-5-2-1-3-6-22)4-7-23(16-19)14-17-12-20-18(21-13-17)24-8-10-26-11-9-24/h12-13,25H,1-11,14-16H2
• InChIKey: QQCSOKWFRSPLQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.001769
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6390002
• LogD (pH = 7.4): -1.7840133
• Log P: 0.6103409
• 摩尔折射率: 103.6237 cm^3
• 极化性: 39.482574 Å^3
• 极化表面积: 64.96 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: 6
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.47
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5