N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 458432
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: s1c(C(=O)NC2CCN(Cc3ncccc3)CC2)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C20H26N4OS/c25-20(19-7-6-18(26-19)17-5-3-11-22-17)23-15-8-12-24(13-9-15)14-16-4-1-2-10-21-16/h1-2,4,6-7,10,15,17,22H,3,5,8-9,11-14H2,(H,23,25)
• InChIKey: BCYQDOPPALCWEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[1-(2-pyridinylmethyl)-4-piperidinyl]-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.064391
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0422597
• LogD (pH = 7.4): -0.47161934
• Log P: 1.7318751
• 摩尔折射率: 104.5509 cm^3
• 极化性: 40.5312 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -1.32
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5