N-(oxolan-2-ylmethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 518672
• 分子式: C22H33N3O3S
• 平均质量: 419.58072
• 单一同位素质量: 419.22426293
• SMILES: N1(C(=O)Cc2cscc2)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)Cc1cscc1)NCC1CCCO1
• InChI: InChI=1S/C22H33N3O3S/c26-21(14-17-7-13-29-16-17)25-10-5-19(6-11-25)24-8-3-18(4-9-24)22(27)23-15-20-2-1-12-28-20/h7,13,16,18-20H,1-6,8-12,14-15H2,(H,23,27)
• InChIKey: ZEJOHAQETFAVAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-1'-(3-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): -2.3424025
• LogD (pH = 7.4): -0.88558763
• Log P: 0.9670848
• 摩尔折射率: 114.8936 cm^3
• 极化性: 44.59662 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: -3.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6