N,N-diethyl-1-{1-[4-(4-methoxybenzamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 394912
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: C1(C(=O)N(CC)CC)CN(C2CCN(c3ccc(NC(=O)c4ccc(cc4)OC)cc3)CC2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1)OC)CC
• InChI: InChI=1S/C29H40N4O3/c1-4-31(5-2)29(35)23-7-6-18-33(21-23)26-16-19-32(20-17-26)25-12-10-24(11-13-25)30-28(34)22-8-14-27(36-3)15-9-22/h8-15,23,26H,4-7,16-21H2,1-3H3,(H,30,34)
• InChIKey: XQUHGECKWHICLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-{1-[4-(4-methoxybenzamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-{1-[4-(4-methoxybenzamido)phenyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N,N-diethyl-1'-{4-[(4-methoxybenzoyl)amino]phenyl}-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.348295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.19255401
• LogD (pH = 7.4): 1.3064564
• Log P: 3.6253529
• 摩尔折射率: 147.2751 cm^3
• 极化性: 55.49363 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -5.29
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5