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

• ChemBase编号: 601323
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccncc1)CCC(=O)Nc1cc(N(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N(C)C)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C26H37N5O2/c1-29(2)24-5-3-4-23(18-24)28-26(32)7-6-22-20-30(19-21-8-11-27-12-9-21)13-10-25(22)31-14-16-33-17-15-31/h3-5,8-9,11-12,18,22,25H,6-7,10,13-17,19-20H2,1-2H3,(H,28,32)/t22-,25+/m0/s1
• InChIKey: UYDZVQPWAOPZIX-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.109156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5570805
• LogD (pH = 7.4): 0.7642405
• Log P: 2.0958407
• 摩尔折射率: 134.9591 cm^3
• 极化性: 51.27165 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.01
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7