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

• ChemBase编号: 332797
• 分子式: C33H37N3O3S
• 平均质量: 555.73018
• 单一同位素质量: 555.25556306
• SMILES: c1(sc2c(c1)cccc2)CN(Cc1ccc(OC2CCN(C(=O)c3ccc(N4CCOCC4)cc3)CC2)cc1)C
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C33H37N3O3S/c1-34(24-31-22-27-4-2-3-5-32(27)40-31)23-25-6-12-29(13-7-25)39-30-14-16-36(17-15-30)33(37)26-8-10-28(11-9-26)35-18-20-38-21-19-35/h2-13,22,30H,14-21,23-24H2,1H3
• InChIKey: RVTBAOWWGQDZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3966827
• LogD (pH = 7.4): 4.070169
• Log P: 5.487327
• 摩尔折射率: 162.6966 cm^3
• 极化性: 63.197403 Å^3
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.91
• LOG S: -6.32
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8