N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 731195
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(C(=O)NC2CCN(CC2)CCSC)oc(cc1)CN1CCCC1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C18H29N3O2S/c1-24-13-12-20-10-6-15(7-11-20)19-18(22)17-5-4-16(23-17)14-21-8-2-3-9-21/h4-5,15H,2-3,6-14H2,1H3,(H,19,22)
• InChIKey: CUGOWTUDCMMSDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-5-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.026659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.129502
• LogD (pH = 7.4): -0.6497561
• Log P: 1.1941794
• 摩尔折射率: 100.9622 cm^3
• 极化性: 38.626633 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.68
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7