methyl({[1-(propan-2-yl)piperidin-3-yl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 712028
• 分子式: C20H35N3S
• 平均质量: 349.577
• 单一同位素质量: 349.25516914
• SMILES: N1(CC(CN(Cc2sc(cc2)CN2CCCC2)C)CCC1)C(C)C
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCC1)CC1CCCN(C1)C(C)C
• InChI: InChI=1S/C20H35N3S/c1-17(2)23-12-6-7-18(14-23)13-21(3)15-19-8-9-20(24-19)16-22-10-4-5-11-22/h8-9,17-18H,4-7,10-16H2,1-3H3
• InChIKey: QCPDVWMBFPVMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(propan-2-yl)piperidin-3-yl]methyl}){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpiperidin-3-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(1-isopropyl-3-piperidinyl)-N-methyl-N-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.971896
• LogD (pH = 7.4): -0.98506397
• Log P: 3.6095042
• 摩尔折射率: 106.6961 cm^3
• 极化性: 41.58459 Å^3
• 极化表面积: 9.72 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: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.59
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 7