(1-benzothiophen-2-ylmethyl)({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)methylamine

• ChemBase编号: 340967
• 分子式: C30H30N4O2S
• 平均质量: 510.6498
• 单一同位素质量: 510.20894722
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC(CC1)Oc1ccc(CN(Cc2sc3c(c2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cc2c(s1)cccc2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1cn2c(n1)cccc2
• InChI: InChI=1S/C30H30N4O2S/c1-32(20-26-18-23-6-2-3-7-28(23)37-26)19-22-9-11-24(12-10-22)36-25-13-16-33(17-14-25)30(35)27-21-34-15-5-4-8-29(34)31-27/h2-12,15,18,21,25H,13-14,16-17,19-20H2,1H3
• InChIKey: WTCLHJUMKJFFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-benzothiophen-2-ylmethyl)({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)methylamine
• IUPAC传统名: (1-benzothiophen-2-ylmethyl)({4-[(1-{imidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)oxy]phenyl}methyl)methylamine
• 别名: (1-benzothien-2-ylmethyl)(4-{[1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-4-piperidinyl]oxy}benzyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.674806
• LogD (pH = 7.4): 3.3527226
• Log P: 4.7699375
• 摩尔折射率: 148.6999 cm^3
• 极化性: 57.69593 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -6.08
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7