3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 490787
• 分子式: C25H41N5O2
• 平均质量: 443.62534
• 单一同位素质量: 443.32602558
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccncc1)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccncc1)NCCN1CCCCC1
• InChI: InChI=1S/C25H41N5O2/c31-25(27-11-15-28-12-2-1-3-13-28)5-4-23-21-29(20-22-6-9-26-10-7-22)14-8-24(23)30-16-18-32-19-17-30/h6-7,9-10,23-24H,1-5,8,11-21H2,(H,27,31)/t23-,24+/m0/s1
• InChIKey: KLMZFDOMNOCYFT-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-4-(4-morpholinyl)-1-(4-pyridinylmethyl)-3-piperidinyl]-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.845788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.612674
• LogD (pH = 7.4): -1.5541079
• Log P: 0.83923906
• 摩尔折射率: 129.1332 cm^3
• 极化性: 50.553345 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -0.59
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 9