methyl(1-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 407847
• 分子式: C31H38N4O2
• 平均质量: 498.65902
• 单一同位素质量: 498.29947648
• SMILES: C(=O)(N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C31H38N4O2/c1-33(24-26-11-15-32-16-12-26)30(23-25-5-3-2-4-6-25)27-13-17-35(18-14-27)31(36)28-7-9-29(10-8-28)34-19-21-37-22-20-34/h2-12,15-16,27,30H,13-14,17-24H2,1H3
• InChIKey: JENIAAKXQIMGJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(1-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: methyl(1-{1-[4-(morpholin-4-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(pyridin-4-ylmethyl)amine
• 别名: N-methyl-1-{1-[4-(4-morpholinyl)benzoyl]-4-piperidinyl}-2-phenyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.81247014
• LogD (pH = 7.4): 2.0015893
• Log P: 4.2278905
• 摩尔折射率: 150.1955 cm^3
• 极化性: 57.22409 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -4.57
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8