N-cyclopropyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide

• ChemBase编号: 856059
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: N1(CC(C(=O)NCC(=O)NC2CC2)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(NC1CC1)CNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H33N5O2/c28-21(25-19-5-6-19)14-24-22(29)18-4-2-10-27(16-18)20-7-11-26(12-8-20)15-17-3-1-9-23-13-17/h1,3,9,13,18-20H,2,4-8,10-12,14-16H2,(H,24,29)(H,25,28)
• InChIKey: UCQSVURLWAUEPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• IUPAC传统名: N-cyclopropyl-2-({1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl}formamido)acetamide
• 别名: N-[2-(cyclopropylamino)-2-oxoethyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.176184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.854531
• LogD (pH = 7.4): -3.0134864
• Log P: -0.27019086
• 摩尔折射率: 112.8564 cm^3
• 极化性: 44.0188 Å^3
• 极化表面积: 77.57 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.12
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7