1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one

• ChemBase编号: 396942
• 分子式: C28H40N4O3
• 平均质量: 480.6422
• 单一同位素质量: 480.31004116
• SMILES: C(=O)(N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1)C(N1CCOCC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C28H40N4O3/c1-22(31-15-17-35-18-16-31)28(33)32-13-10-24(11-14-32)27(20-23-7-6-9-26(19-23)34-3)30(2)21-25-8-4-5-12-29-25/h4-9,12,19,22,24,27H,10-11,13-18,20-21H2,1-3H3
• InChIKey: RAOOFWIWUZTYIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-2-ylmethyl)amino]ethyl]piperidin-1-yl}-2-(morpholin-4-yl)propan-1-one
• 别名: (2-(3-methoxyphenyl)-1-{1-[2-(4-morpholinyl)propanoyl]-4-piperidinyl}ethyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97736096
• LogD (pH = 7.4): 1.3771425
• Log P: 2.6497357
• 摩尔折射率: 138.9603 cm^3
• 极化性: 54.4254 Å^3
• 极化表面积: 58.14 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: 0
• Log P: 2.66
• LOG S: -0.28
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 8