N-cyclopropyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 832596
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1csc2c1CCCC2)NC1CC1
• InChI: InChI=1S/C23H33N3O2S/c27-22(24-17-5-6-17)16-7-11-25(12-8-16)18-9-13-26(14-10-18)23(28)20-15-29-21-4-2-1-3-19(20)21/h15-18H,1-14H2,(H,24,27)
• InChIKey: LWXKTIWGEBNQJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6717395
• LogD (pH = 7.4): 0.81573945
• Log P: 2.6185887
• 摩尔折射率: 117.219 cm^3
• 极化性: 44.639935 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4