[1-(1-cyclopentylpiperidin-4-yl)-2-phenylethyl](2-methoxyethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 506920
• 分子式: C27H39N3O
• 平均质量: 421.61806
• 单一同位素质量: 421.30931288
• SMILES: N1(CCC(C(N(Cc2ncccc2)CCOC)Cc2ccccc2)CC1)C1CCCC1
• Canonical SMILES: COCCN(C(C1CCN(CC1)C1CCCC1)Cc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C27H39N3O/c1-31-20-19-30(22-25-11-7-8-16-28-25)27(21-23-9-3-2-4-10-23)24-14-17-29(18-15-24)26-12-5-6-13-26/h2-4,7-11,16,24,26-27H,5-6,12-15,17-22H2,1H3
• InChIKey: FJRWNHUYYXCSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-cyclopentylpiperidin-4-yl)-2-phenylethyl](2-methoxyethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [1-(1-cyclopentylpiperidin-4-yl)-2-phenylethyl](2-methoxyethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(2-methoxyethyl)-2-phenyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5981407
• LogD (pH = 7.4): 0.99229276
• Log P: 4.6464767
• 摩尔折射率: 128.6852 cm^3
• 极化性: 50.74947 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.35
• LOG S: -2.79
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 9