{1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 635784
• 分子式: C31H39N3O2
• 平均质量: 485.66026
• 单一同位素质量: 485.3042275
• SMILES: N(C(C1CCN(Cc2cc3c(OCC3)cc2)CC1)Cc1ccccc1)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc2c(c1)CCO2)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C31H39N3O2/c1-35-20-18-34(24-29-9-5-6-15-32-29)30(22-25-7-3-2-4-8-25)27-12-16-33(17-13-27)23-26-10-11-31-28(21-26)14-19-36-31/h2-11,15,21,27,30H,12-14,16-20,22-24H2,1H3
• InChIKey: HDAZODQFVJMAQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}(2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-piperidinyl]-N-(2-methoxyethyl)-2-phenyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9882601
• LogD (pH = 7.4): 2.3530927
• Log P: 4.898465
• 摩尔折射率: 146.6574 cm^3
• 极化性: 57.245586 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.98
• LOG S: -3.03
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10