(1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 320477
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(N(Cc2cccnc2)C)Cc2ccccc2)cc2c1OCO2
• InChI: InChI=1S/C29H35N3O3/c1-31(19-23-9-6-12-30-18-23)26(15-22-7-4-3-5-8-22)25-10-13-32(14-11-25)20-24-16-27(33-2)29-28(17-24)34-21-35-29/h3-9,12,16-18,25-26H,10-11,13-15,19-21H2,1-2H3
• InChIKey: KESCYAGOUALCNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-phenylethyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: (1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-phenylethyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6126992
• LogD (pH = 7.4): 1.207807
• Log P: 4.447314
• 摩尔折射率: 138.5934 cm^3
• 极化性: 54.271687 Å^3
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.37
• LOG S: -2.72
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 8