(1-benzothiophen-2-ylmethyl)(methyl)[(4-{[1-(oxolane-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 691137
• 分子式: C27H32N2O3S
• 平均质量: 464.61958
• 单一同位素质量: 464.21336389
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)C3OCCC3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C27H32N2O3S/c1-28(19-24-17-21-5-2-3-7-26(21)33-24)18-20-8-10-22(11-9-20)32-23-12-14-29(15-13-23)27(30)25-6-4-16-31-25/h2-3,5,7-11,17,23,25H,4,6,12-16,18-19H2,1H3
• InChIKey: PMHQQHIVEYGCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{[1-(oxolane-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)(methyl)[(4-{[1-(oxolane-2-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: (1-benzothien-2-ylmethyl)methyl(4-{[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]oxy}benzyl)amine

理论计算性质

JChem

• Acid pKa: 19.951757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0965985
• LogD (pH = 7.4): 2.7700834
• Log P: 4.1872416
• 摩尔折射率: 132.2627 cm^3
• 极化性: 52.675896 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.87
• LOG S: -3.84
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7