N-(oxolan-2-ylmethyl)-1-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 413680
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)Cc1sccc1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1cccs1)NCC1CCCO1
• InChI: InChI=1S/C22H33N3O3S/c26-21(15-20-4-2-14-29-20)25-11-7-18(8-12-25)24-9-5-17(6-10-24)22(27)23-16-19-3-1-13-28-19/h2,4,14,17-19H,1,3,5-13,15-16H2,(H,23,27)
• InChIKey: FYJFATYSVQQOQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-{1-[2-(thiophen-2-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-1'-(2-thienylacetyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.209963
• LogD (pH = 7.4): -0.7531482
• Log P: 1.0995243
• 摩尔折射率: 114.6777 cm^3
• 极化性: 44.598724 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.29
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6