N-cyclopropyl-N-{2-phenyl-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl}furan-2-carboxamide

• ChemBase编号: 358329
• 分子式: C31H33N3O2
• 平均质量: 479.61262
• 单一同位素质量: 479.25727731
• SMILES: N(C(=O)c1occc1)(C(C1CCN(Cc2cc3c(nccc3)cc2)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)cccn2)Cc1ccccc1)C1CC1)c1ccco1
• InChI: InChI=1S/C31H33N3O2/c35-31(30-9-5-19-36-30)34(27-11-12-27)29(21-23-6-2-1-3-7-23)25-14-17-33(18-15-25)22-24-10-13-28-26(20-24)8-4-16-32-28/h1-10,13,16,19-20,25,27,29H,11-12,14-15,17-18,21-22H2
• InChIKey: YBIJDXOHXFTVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{2-phenyl-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl}furan-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{2-phenyl-1-[1-(quinolin-6-ylmethyl)piperidin-4-yl]ethyl}furan-2-carboxamide
• 别名: N-cyclopropyl-N-{2-phenyl-1-[1-(6-quinolinylmethyl)-4-piperidinyl]ethyl}-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0946052
• LogD (pH = 7.4): 3.7547808
• Log P: 5.2394853
• 摩尔折射率: 142.3727 cm^3
• 极化性: 56.204132 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8