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

• ChemBase编号: 841374
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c26-19(24-7-5-23(6-8-24)18-1-3-21-4-2-18)16-13-17(15-22-14-16)20(27)25-9-11-28-12-10-25/h1-4,16-17,22H,5-15H2/t16-,17+/m1/s1
• InChIKey: ZCTNRUHBJNWGQL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3S,5R)-5-[4-(pyridin-4-yl)piperazine-1-carbonyl]piperidine-3-carbonyl]morpholine
• 别名: 4-({(3S*,5R*)-5-[(4-pyridin-4-ylpiperazin-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): -5.0201616
• LogD (pH = 7.4): -3.3955483
• Log P: -1.0023224
• 摩尔折射率: 105.7046 cm^3
• 极化性: 40.66992 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.89
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3