N-ethyl-N-(pyridin-4-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine

• ChemBase编号: 473575
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: c1(C(=O)N2CC(N(Cc3ccncc3)CC)CCC2)c2c(sc1)CCCC2
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)c1csc2c1CCCC2)Cc1ccncc1
• InChI: InChI=1S/C22H29N3OS/c1-2-24(14-17-9-11-23-12-10-17)18-6-5-13-25(15-18)22(26)20-16-27-21-8-4-3-7-19(20)21/h9-12,16,18H,2-8,13-15H2,1H3
• InChIKey: JRQOWDPGTIOETB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-3-amine
• 别名: N-ethyl-N-(4-pyridinylmethyl)-1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0968298
• LogD (pH = 7.4): 2.846549
• Log P: 3.9841914
• 摩尔折射率: 111.8905 cm^3
• 极化性: 42.515965 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.59
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4