3-(piperidin-1-ylmethyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine

• ChemBase编号: 784857
• 分子式: C21H35N3S
• 平均质量: 361.5877
• 单一同位素质量: 361.25516914
• SMILES: c1(cc(sc1)CN1CC(CN2CCCCC2)CCC1)CN1CCCC1
• Canonical SMILES: C1CCN(CC1)CC1CCCN(C1)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C21H35N3S/c1-2-8-22(9-3-1)14-19-7-6-12-24(15-19)17-21-13-20(18-25-21)16-23-10-4-5-11-23/h13,18-19H,1-12,14-17H2
• InChIKey: YRMWCYQTPAFJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-1-ylmethyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• IUPAC传统名: 3-(piperidin-1-ylmethyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperidine
• 别名: 3-(1-piperidinylmethyl)-1-{[4-(1-pyrrolidinylmethyl)-2-thienyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.637982
• LogD (pH = 7.4): -0.7874321
• Log P: 3.5540478
• 摩尔折射率: 109.8866 cm^3
• 极化性: 42.69143 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.59
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 6