methyl[(4-{[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](naphthalen-1-ylmethyl)amine

• ChemBase编号: 541930
• 分子式: C32H41N3O2
• 平均质量: 499.68684
• 单一同位素质量: 499.31987757
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(COc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)CCC1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCC1CCCN(C1)C(=O)C1CCN(CC1)C
• InChI: InChI=1S/C32H41N3O2/c1-33-19-16-28(17-20-33)32(36)35-18-6-7-26(22-35)24-37-30-14-12-25(13-15-30)21-34(2)23-29-10-5-9-27-8-3-4-11-31(27)29/h3-5,8-15,26,28H,6-7,16-24H2,1-2H3
• InChIKey: UJVSRSNTIPAUEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](naphthalen-1-ylmethyl)amine
• IUPAC传统名: methyl[(4-{[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](naphthalen-1-ylmethyl)amine
• 别名: N-methyl-1-[4-({1-[(1-methyl-4-piperidinyl)carbonyl]-3-piperidinyl}methoxy)phenyl]-N-(1-naphthylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.597373
• LogD (pH = 7.4): 1.6465541
• Log P: 4.713405
• 摩尔折射率: 152.2945 cm^3
• 极化性: 60.454308 Å^3
• 极化表面积: 36.02 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: 0
• Log P: 3.8
• LOG S: -4.12
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8