{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 834953
• 分子式: C28H33N5OS
• 平均质量: 487.65952
• 单一同位素质量: 487.2405817
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(C(N(Cc2ccncc2)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C28H33N5OS/c1-32(19-21-8-12-29-13-9-21)28(18-22-4-3-5-25(16-22)34-2)24-10-14-33(15-11-24)20-23-6-7-26-27(17-23)31-35-30-26/h3-9,12-13,16-17,24,28H,10-11,14-15,18-20H2,1-2H3
• InChIKey: IPZYPVANLAUDDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-4-ylmethyl)amine
• 别名: 1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-(3-methoxyphenyl)-N-methyl-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1010791
• LogD (pH = 7.4): 1.676265
• Log P: 4.9677095
• 摩尔折射率: 143.3089 cm^3
• 极化性: 56.283802 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -2.89
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8