(2,3-dihydro-1-benzofuran-5-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 840812
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(C2CCN(CC2)C)CCC(CN(Cc2cc3c(OCC3)cc2)Cc2ccncc2)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(Cc1ccc2c(c1)CCO2)Cc1ccncc1
• InChI: InChI=1S/C27H38N4O/c1-29-13-8-26(9-14-29)31-15-6-23(7-16-31)20-30(19-22-4-11-28-12-5-22)21-24-2-3-27-25(18-24)10-17-32-27/h2-5,11-12,18,23,26H,6-10,13-17,19-21H2,1H3
• InChIKey: STWMCHYRROZZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: (2,3-dihydro-1-benzofuran-5-ylmethyl)({[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: (2,3-dihydro-1-benzofuran-5-ylmethyl)[(1'-methyl-1,4'-bipiperidin-4-yl)methyl](4-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.3234477
• LogD (pH = 7.4): -1.5007979
• Log P: 2.8178735
• 摩尔折射率: 132.5494 cm^3
• 极化性: 51.510056 Å^3
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -1.84
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7