N1,N1-dimethyl-N3-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 412237
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CC(C(=O)NCC2(CC2)COc2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-22(2)19(25)23-12-6-7-16(13-23)18(24)21-14-20(10-11-20)15-26-17-8-4-3-5-9-17/h3-5,8-9,16H,6-7,10-15H2,1-2H3,(H,21,24)
• InChIKey: GSJOUEZUNOZZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-{[1-(phenoxymethyl)cyclopropyl]methyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.705463
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3885801
• LogD (pH = 7.4): 1.3885806
• Log P: 1.3885806
• 摩尔折射率: 100.0509 cm^3
• 极化性: 38.890926 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6