4-[(3S,5R)-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine

• ChemBase编号: 817914
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)C)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H31N5O3/c1-15-23-5-2-19(24-15)16-3-6-25(7-4-16)20(27)17-12-18(14-22-13-17)21(28)26-8-10-29-11-9-26/h2,5,16-18,22H,3-4,6-14H2,1H3/t17-,18+/m1/s1
• InChIKey: BLKPQMFOBXQJHM-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3S,5R)-5-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• 别名: 4-[((3S*,5R*)-5-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}piperidin-3-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6594157
• LogD (pH = 7.4): -2.110656
• Log P: -0.5498202
• 摩尔折射率: 108.9893 cm^3
• 极化性: 42.24962 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.45
• LOG S: -3.05
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3