(1-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 789778
• 分子式: C30H33N5O
• 平均质量: 479.61592
• 单一同位素质量: 479.2685107
• SMILES: C(=O)(N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1)c1ccc(n2cncc2)cc1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C30H33N5O/c1-33(22-25-8-5-15-31-21-25)29(20-24-6-3-2-4-7-24)26-13-17-34(18-14-26)30(36)27-9-11-28(12-10-27)35-19-16-32-23-35/h2-12,15-16,19,21,23,26,29H,13-14,17-18,20,22H2,1H3
• InChIKey: QGADNIRAWRSIOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (1-{1-[4-(imidazol-1-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[4-(1H-imidazol-1-yl)benzoyl]-4-piperidinyl}-2-phenylethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23670788
• LogD (pH = 7.4): 1.9548037
• Log P: 4.1015115
• 摩尔折射率: 154.6408 cm^3
• 极化性: 55.867283 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.26
• LOG S: -5.36
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 8