N-cyclopropyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 382237
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: C(=O)(C1CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1)NC1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NC1CC1
• InChI: InChI=1S/C23H33N3O/c27-23(24-20-7-8-20)19-6-3-11-26(16-19)21-9-12-25(13-10-21)22-14-17-4-1-2-5-18(17)15-22/h1-2,4-5,19-22H,3,6-16H2,(H,24,27)
• InChIKey: TZNNVBMOFGAZCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-(2,3-dihydro-1H-inden-2-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.739983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1466835
• LogD (pH = 7.4): -0.674638
• Log P: 2.4410815
• 摩尔折射率: 109.9446 cm^3
• 极化性: 42.83788 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.46
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4