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

• ChemBase编号: 482648
• 分子式: C30H37N3O3
• 平均质量: 487.63308
• 单一同位素质量: 487.28349206
• SMILES: N(C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C30H37N3O3/c1-34-18-17-33(22-27-9-5-6-14-31-27)28(19-24-7-3-2-4-8-24)26-12-15-32(16-13-26)21-25-10-11-29-30(20-25)36-23-35-29/h2-11,14,20,26,28H,12-13,15-19,21-23H2,1H3
• InChIKey: RBHDKKTUBGCCFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.97170675
• LogD (pH = 7.4): 2.4289453
• Log P: 4.6394815
• 摩尔折射率: 142.6515 cm^3
• 极化性: 56.13185 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 4.49
• LOG S: -1.98
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 10