ethyl 1-[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate

• ChemBase编号: 472687
• 分子式: C30H36N2O5S
• 平均质量: 536.68224
• 单一同位素质量: 536.23449326
• SMILES: S(=O)(=O)(N1CCC(Oc2cc(CN3C(C(=O)OCC)CCCC3)ccc2)CC1)c1cc2c(cc1)cccc2
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1cccc(c1)OC1CCN(CC1)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C30H36N2O5S/c1-2-36-30(33)29-12-5-6-17-31(29)22-23-8-7-11-27(20-23)37-26-15-18-32(19-16-26)38(34,35)28-14-13-24-9-3-4-10-25(24)21-28/h3-4,7-11,13-14,20-21,26,29H,2,5-6,12,15-19,22H2,1H3
• InChIKey: HQCNLIBODWPKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[(3-{[1-(naphthalene-2-sulfonyl)piperidin-4-yl]oxy}phenyl)methyl]piperidine-2-carboxylate
• 别名: ethyl 1-(3-{[1-(2-naphthylsulfonyl)-4-piperidinyl]oxy}benzyl)-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5045724
• LogD (pH = 7.4): 4.586338
• Log P: 4.6527214
• 摩尔折射率: 148.476 cm^3
• 极化性: 59.9892 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.95
• LOG S: -5.79
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6