{[4-(cyclopentyloxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 403640
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 437.3042275
• SMILES: N(Cc1ccc(OC2CCCC2)cc1)(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccc(cc1)OC1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C27H39N3O2/c1-31-19-18-29-16-12-25(13-17-29)22-30(21-24-10-14-28-15-11-24)20-23-6-8-27(9-7-23)32-26-4-2-3-5-26/h6-11,14-15,25-26H,2-5,12-13,16-22H2,1H3
• InChIKey: RPOITYHTYRPUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(cyclopentyloxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[4-(cyclopentyloxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[4-(cyclopentyloxy)phenyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4161015
• LogD (pH = 7.4): 0.6907757
• Log P: 4.058905
• 摩尔折射率: 131.2454 cm^3
• 极化性: 51.471275 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.36
• LOG S: -3.58
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10