N-{4-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 383517
• 分子式: C34H37N3O3
• 平均质量: 535.67588
• 单一同位素质量: 535.28349206
• SMILES: N1(C(=O)c2ccc(NC(=O)C)cc2)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C34H37N3O3/c1-25(38)35-31-16-14-29(15-17-31)34(39)37-20-6-7-27(22-37)24-40-32-18-12-26(13-19-32)21-36(2)23-30-10-5-9-28-8-3-4-11-33(28)30/h3-5,8-19,27H,6-7,20-24H2,1-2H3,(H,35,38)
• InChIKey: JMODIGLZFRMDRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-[3-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxymethyl)piperidine-1-carbonyl]phenyl}acetamide
• 别名: N-[4-({3-[(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)methyl]-1-piperidinyl}carbonyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.75711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0899816
• LogD (pH = 7.4): 3.655718
• Log P: 5.318664
• 摩尔折射率: 162.1017 cm^3
• 极化性: 62.824963 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.03
• LOG S: -6.93
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9