1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 709040
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ccncc2)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccncc1
• InChI: InChI=1S/C24H38N4O2/c1-20-6-12-28(13-7-20)24(29)3-2-22-19-26(18-21-4-9-25-10-5-21)11-8-23(22)27-14-16-30-17-15-27/h4-5,9-10,20,22-23H,2-3,6-8,11-19H2,1H3/t22-,23+/m0/s1
• InChIKey: SLZSZIHWJHWXSL-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-methylpiperidin-1-yl)-3-[(3S,4R)-4-(morpholin-4-yl)-1-(pyridin-4-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-[3-(4-methyl-1-piperidinyl)-3-oxopropyl]-1-(4-pyridinylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.297861
• LogD (pH = 7.4): -2.9910468E-6
• Log P: 1.3312896
• 摩尔折射率: 120.5594 cm^3
• 极化性: 47.18434 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.57
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6