2-(1H-1,3-benzodiazol-1-yl)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 320069
• 分子式: C30H35N5O2
• 平均质量: 497.6312
• 单一同位素质量: 497.27907539
• SMILES: n1(cnc2c1cccc2)CC(=O)N1CCC(C(N(Cc2cnccc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1cccnc1)C)C1CCN(CC1)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C30H35N5O2/c1-33(20-24-8-6-14-31-19-24)29(18-23-7-5-9-26(17-23)37-2)25-12-15-34(16-13-25)30(36)21-35-22-32-27-10-3-4-11-28(27)35/h3-11,14,17,19,22,25,29H,12-13,15-16,18,20-21H2,1-2H3
• InChIKey: AZEIMJLROJEZPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-yl)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(1,3-benzodiazol-1-yl)-1-{4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl}ethanone
• 别名: 1-[1-(1H-benzimidazol-1-ylacetyl)-4-piperidinyl]-2-(3-methoxyphenyl)-N-methyl-N-(3-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1390358
• LogD (pH = 7.4): 1.4498596
• Log P: 3.5110106
• 摩尔折射率: 145.7912 cm^3
• 极化性: 57.66456 Å^3

Provided by Chembridge

• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.11