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

• ChemBase编号: 510417
• 分子式: C25H33ClN4O2
• 平均质量: 457.00812
• 单一同位素质量: 456.229204
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H33ClN4O2/c26-23-4-1-21(2-5-23)18-29-12-9-24(30-13-15-32-16-14-30)22(19-29)3-6-25(31)28-17-20-7-10-27-11-8-20/h1-2,4-5,7-8,10-11,22,24H,3,6,9,12-19H2,(H,28,31)/t22-,24+/m0/s1
• InChIKey: AMBBLYRMNHZWCK-LADGPHEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.449055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2645957
• LogD (pH = 7.4): 1.1744138
• Log P: 2.298746
• 摩尔折射率: 128.3895 cm^3
• 极化性: 50.156776 Å^3
• 极化表面积: 57.7 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: 1.92
• LOG S: -2.6
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8